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怕老师看不懂,来个英文的 Calculate Standard Enthalpy of Formation and the Gibbs Free Energy of Formation of Ethene in Gaussian) liu anjun June 4, 2012 Abstract Abstract: The paper tells the knowledge of "Thermochemistry in Gaussian" , using the Gaussian calculation method which ...

怕老师看不懂,来个英文的
Calculate Standard Enthalpy of Formation and the Gibbs Free Energy of Formation of Ethene in Gaussian) liu anjun June 4, 2012 Abstract Abstract: The paper tells the knowledge of "Thermochemistry in Gaussian" , using the Gaussian calculation method which our teacher tell us to calculate the enthalpy of formation of ethylene and compared with the experimental value.The main purpose is to master the way to calculate the enthalpy of formation of sub- stances,and in order to learn the physical and chemical properties of substances more clearly. keyword: Gaussian ethylene enthalpy of formation Contents 1 Introduction In order to learn "Introduction to Chemical Engineering Thermodynamics", We are forced to learn Gaussian and the computational process, but until now I didnt understand what the program said, and I think I will never comprehend how to use it. What I can do is following the pace that somebody told me, I have so much di�cult to �nish the tough homework, I have no capacity to get the knowledge. I think completing the work like learning English, no matter how much time I cost on it, I still cant catch it. I dont want to write the text liking an article because I sincerely know little about what the Gaussian is, so the paper is no sense for me to write like that. So I hope to learn the development of Gaussian at the activity. In order to let the student who start to learn "Introduction to Chemical Engi- neering Thermodynamics" understand physical properties and computational method of Standard Enthalpy of Formation more clearly, this paper will use simply words to introduce how to use computer to calculate Standard Enthalpy of Formation of some substance, although the date is inaccurated, it is still is a good way to count the enthalpy. 2 Methods and Process 2.1 Download"Thermochemistry in Gaussian", you also need to download a thing called puttywhich you can search it on Google. Then let your teacher open a server 1 in the net, so every student can have chance to operate in the net. 2.2 Students load the sever and manger their own ID. 2.3 Load WWW.pubChem.com, input what you want to search for its coordi- nate, it is on the top right corner, click on the SDF connect, you can �nd it. 2.4 What I get from the "pubchem" is: C1 -0.6672 0.0000 0.0000 C2 0.6672 0.0000 0.0000 H1 -1.2213 -0.9290 0.0708 H2 -1.2212 0.9290 -0.0708 H3 1.2213 0.9290 -0.0708 H4 1.2213 -0.9290 0.0708 2.5 After loading, input pico, click enter button, you will into a manger desk, click the words in the right order carefully.it is : #b3lyp/6-31+g* opt freq blank space blank space 0,1 the 3D coordinate 2.6 Click "Ctrl O", save name like yixi.in 2.7 Click "Ctrl X", come back to the primitive desk. 2.8 Input "g09 yixi.out",the computer will calculate what you need. waiting until you can entry words, it indicates that the work is �nished, you can click "more yixi.out". then look for the date loke like this: - Thermochemistry - ||||||- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: Eigenvalues { 12.23787 60.49340 72.73126 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.07753 1.43179 1.19087 Rotational constants (GHZ): 147.47189 29.83369 24.81383 Zero-point vibrational energy 135528.6 (Joules/Mol) 32.39212 (Kcal/Mol) Vibrational temperatures: 1236.72 1437.81 1443.18 1543.21 1825.79 (Kelvin) 2035.42 2185.71 2464.35 4535.19 4562.37 4643.76 4687.15 Zero-point correction= 0.051620 (Hartree/Particle) 2 Thermal correction to Energy= 0.054643 Thermal correction to Enthalpy= 0.055587 Thermal correction to Gibbs Free Energy= 0.029437 Sum of electronic and zero-point Energies= -78.520417 Sum of electronic and thermal Energies= -78.517394 Sum of electronic and thermal Enthalpies= -78.516450 Sum of electronic and thermal Free Energies= -78.542600 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.289 7.945 55.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.627 Vibrational 32.511 1.984 0.483 Q Log10(Q) Ln(Q) Total Bot 0.288355D-13 -13.540072 -31.177168 Total V=0 0.159766D+11 10.203485 23.494393 Vib (Bot) 0.188189D-23 -23.725406 -54.629766 Vib (V=0) 0.104268D+01 0.018151 0.041795 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.262672D+04 3.419414 7.873491 2.9 According to the page 8-10 of Thermochemistry in Gaussian you can know what the date meanings. 2.10 You can use the same way to get the hydrogen information. Using the graphite and the hydrogen atom dates to calculate what you need. 3 Computational Process 3.1 Calculate standard enthalpy of formation and the Gibbs free energy of for- mation of ethene in Gaussian design equation: 2H2 + 2C ! C2H4 List the date which you need:(refer to table 1 in the page 12 ofThermochemistry in Gaussian): Table 1 H2 C(graphite) C2H4 �0 + �ZPE -1.165341 -37.851335 -78.520417 �0 + Etot -1.162980 -37.849918 -78.517394 �0 +Hcorrt -1.162036 -37.848974 -78.516450 �0 +Gcorrt -1.176828 -37.865880 -78.542600 Standard enthalpy of formation andthe Gibbs free energy of formation of Ethene: 4rH0(298K) = P ("0 +Hcorr)products + P ("0 +Hcorr)rectants = (�78:516450� 2 � (�37:848974� 1:162036)) � 627:5095 � 4:186 = �1298:7kJ=mol 4rG0(298K) = P ("0 +Gcorr)products + P ("0 +Gcorr)rectants = (�78:542600� 2 � (�37:865880� 1:176828)) � 627:5095 � 4:186 = �1200:9kJ=mol But in the experimental value is 4rH0(298K) = 52:510kJ=mol;4rG0(298K) = 68:640kJ=mol 3 3.2 Break up the molecular to atoms, then composing the atom to calculate standard enthalpy of formation and the Gibbs free energy of formation. Table 2 H2 C(atom) C2H4 �0 -0.500273 -37.851335 0.054643 �ZPE 0.000000 0.000000 0.051620 Etot 0.001416 0.001416 -78.516450 Hcorrt 0.002360 0.002360 -0.055587 Gcorrt -0.010654 -0.014545 0.029437 �0 + �ZPE -0.500273 -37.851335 -78.520417 �0 + Etot -0.498857 -37.849918 -78.517394 �0 +Hcorrt -0.497912 -37.848974 -78.516450 �0 +Gcorrt -0.510927 -37.865880 -78.542600 4fH(0K) 51.63 169.98 H0(298K)�H0(0K) 1.01 0.25 3.2.1 Calculate the molar enthalpy of formation of 0K: 4fH0(C2H4; 0K) = X �"04f (0K)� (�"0(C2H4; 0K)) = 2 � 169:98 + 4 � 51:63� 627:5095 � (2 � (�37:851335) + 4 � (�0:500273)� (�78:520417)) = 34:02kcal=mol 3.2.2 Calculate the molar enthalpy of formation of 298K: 4fH0(C2H4;298K) = 4fH0(C2H4; 0K)+H0C2H4(298K)�H0C2H4(298K)� P �(H0x(298k)� H0x(0K)) = 34:02 + 627:5095 � (0:055587 � 0:051620) � (2 � 0:25 + 4 � 1:01) = 31:96kcal=mol = 133:78kJ=mol 3.2.3 Calculate the molar Gibbs free energy: 4fG0(C2H4;298K) = 4fH0(C2H4; 298K)�298:15�(S0(C2H4; 0K)� P S0(x; 298k)) = 34:02+627:5095 � (0:055587� 0:051620)� (2 � 0:25+4 � 1:01) = 31:96kcal=mol = 133:78kJ=mol But in the experimental value is 4rH0(298K) = 52:510kJ=mol;4rG0(298K) = 68:640kJ=mol. The di�erence is so big. 4 Conclusion This paper use the simply algorithm of G09, the result is di�erent in page 425 ofIntroduction to Chemical Engineering Thermodynamics. But after a week painful studying, letting me know it is di�cult for me to learn a new knowledge which I have not touched before. Thank my teacher gave us a good chance to advance our skills to live in the world. 5 Reference [1]J.M.Smith,H.C.Van Ness,M.M.Abbott.Introduction to Chemical Engineer- ing Thermodynamics,7th Ed[M].Chemical industry.Beijing. November 11, 2007:425-427. [2]JosephW,Ochterski, Ph.D.Thermochemistry in Gaussian[A].April 19,2000:8- 10. [3]osephW,Ochterski, Ph.D.Thermochemistry in Gaussian[A].April 19,2000:8- 4 10. [4]JosephW,Ochterski, Ph.D.Thermochemistry in Gaussian[A].April 19,2000:8- 10. 6 Appendix The data of Graphite ||||||- - Thermochemistry - ||||||- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Molecular mass: 12.00000 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.014545 Sum of electronic and zero-point Energies= -37.851335 Sum of electronic and thermal Energies= -37.849918 Sum of electronic and thermal Enthalpies= -37.848974 Sum of electronic and thermal Free Energies= -37.865880 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 35.581 Electronic 0.000 0.000 2.183 Translational 0.889 2.981 33.398 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.490172D+07 6.690348 15.405096 Total V=0 0.490172D+07 6.690348 15.405096 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.300000D+01 0.477121 1.098612 Translational 0.163391D+07 6.213227 14.306484 Rotational 0.100000D+01 0.000000 0.000000 The ate of hydrogen atom ||||||- - Thermochemistry - ||||||- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. 5 Atom 1 has atomic number 1 and mass 1.00783 Molecular mass: 1.00783 amu. Zero-point vibrational energy 0.0 (Joules/Mol) 0.00000 (Kcal/Mol) Vibrational temperatures: (Kelvin) Zero-point correction= 0.000000 (Hartree/Particle) Thermal correction to Energy= 0.001416 Thermal correction to Enthalpy= 0.002360 Thermal correction to Gibbs Free Energy= -0.010654 Sum of electronic and zero-point Energies= -0.500273 Sum of electronic and thermal Energies= -0.498857 Sum of electronic and thermal Enthalpies= -0.497912 Sum of electronic and thermal Free Energies= -0.510927 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 0.889 2.981 27.392 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 26.014 Rotational 0.000 0.000 0.000 Vibrational 0.000 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.795358D+05 4.900563 11.283963 Total V=0 0.795358D+05 4.900563 11.283963 Vib (Bot) 0.100000D+01 0.000000 0.000000 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.397679D+05 4.599533 10.590816 Rotational 0.100000D+01 0.000000 0.000000 The date of hydrogen ||||||- - Thermochemistry - ||||||- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues { 0.00000 0.99310 0.99310 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. 6 Rotational temperature (Kelvin) 87.21589 Rotational constant (GHZ): 1817.286482 Zero-point vibrational energy 26627.4 (Joules/Mol) 6.36410 (Kcal/Mol) Vibrational temperatures: 6405.07 (Kelvin) Zero-point correction= 0.010142 (Hartree/Particle) Thermal correction to Energy= 0.012502 Thermal correction to Enthalpy= 0.013446 Thermal correction to Gibbs Free Energy= -0.001346 Sum of electronic and zero-point Energies= -1.165341 Sum of electronic and thermal Energies= -1.162980 Sum of electronic and thermal Enthalpies= -1.162036 Sum of electronic and thermal Free Energies= -1.176828 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.845 4.968 31.133 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.052 Vibrational 6.364 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.415890D+01 0.618978 1.425251 Total V=0 0.192259D+06 5.283887 12.166600 Vib (Bot) 0.216317D-04 -4.664909 -10.741349 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.170926D+01 0.232809 0.536063 7
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