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Regarding extraction of Thermochemistry calculations:

Siddheshwar Chopra
sidhusai@gmail.com

Dear Sir,
I wish to know how to extract the thermochemical values for E,H,G,Cv,Cp and S? Please have a look at the table below. The E-Final=>E-opt+E-ZPE value for the sample is= -21324077.26 kJ/mol. As far as I know, the table below gives the CORRECTION values (delta-E,delta-H etc). Do I have to add E-Final to delta-E to get E,E-Final to delta-H to get H,E-Final to delta-Cp to get Cp,E-Final to delta-Cv to get Cv,E-Final to delta-S to get S?
Here the units of delta-Cp are in J/Mol.K, so I have to convert kJ/mol to J/Mol.k.

-------------------------------
THERMOCHEMISTRY AT T=  800.00 K
-------------------------------

USING IDEAL GAS, RIGID ROTOR, HARMONIC NORMAL MODE APPROXIMATIONS.
P=  1.01325E+05 PASCAL.
ALL FREQUENCIES ARE SCALED BY   1.00000
THE MOMENTS OF INERTIA ARE (IN AMU*BOHR**2)
31658.11095    31913.17234    32879.60601
THE ROTATIONAL SYMMETRY NUMBER IS  1.0
THE ROTATIONAL CONSTANTS ARE (IN GHZ)
0.05696     0.05650     0.05484
THE HARMONIC ZERO POINT ENERGY IS (SCALED BY   1.000)
0.267828 HARTREE/MOLECULE    58781.396629 CM**-1/MOLECULE
168.064615 KCAL/MOL              703.182350 KJ/MOL

Q               LN Q
ELEC.     1.00000E+00       0.000000
TRANS.    1.07172E+10      23.095120
ROT.      2.86758E+08      19.474148
VIB.      2.34107E+43      99.861768
TOT.      7.19470E+61     142.431036

E         H         G         CV        CP        S
KJ/MOL    KJ/MOL    KJ/MOL   J/MOL-K   J/MOL-K   J/MOL-K
ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
TRANS.     9.977    16.629  -153.618    12.472    20.786   212.808
ROT.       9.977     9.977  -129.533    12.472    12.472   174.388
VIB.    1313.984  1313.984    38.949  1127.955  1127.955  1593.794
TOTAL   1333.939  1340.590  -244.202  1152.898  1161.213  1980.990

E         H         G         CV        CP        S
KCAL/MOL  KCAL/MOL  KCAL/MOL CAL/MOL-K CAL/MOL-K CAL/MOL-K
ELEC.      0.000     0.000     0.000     0.000     0.000     0.000
TRANS.     2.385     3.974   -36.716     2.981     4.968    50.862
ROT.       2.385     2.385   -30.959     2.981     2.981    41.680
VIB.     314.050   314.050     9.309   269.588   269.588   380.926
TOTAL    318.819   320.409   -58.366   275.549   277.537   473.468

Also what about the NEGATIVE values of "G" here? DO they indicate some information regarding the stability or anything else? We should add this value as it is to the E-Final value right?

Regards,

Tue May 13 '14 12:04pm