Title: | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/CO2 CO2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/8319 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | González Fabra, Joan |
Formula: | C 1 O 2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Butanone |
Eps= 18.246000 | |
Eps(inf)= 1.901089 |
Energy | Value | Units |
---|---|---|
SCF Done: | -188.644648902 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-19.4273 | -14.5474 | -14.5474 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -188.644648902 | Eh |
Zero-point correction | 0.011573 | Eh |
Thermal correction to Energy | 0.014219 | Eh |
Thermal correction to Enthalpy | 0.015163 | Eh |
Thermal correction to Gibbs Free Energy | -0.009130 | Eh |
Sum of electronic and zero-point Energies | -188.633075 | Eh |
Sum of electronic and thermal Energies | -188.630430 | Eh |
Sum of electronic and thermal Enthalpies | -188.629486 | Eh |
Sum of electronic and thermal Free Energies | -188.653779 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-19.4273 | -14.5474 | -14.5474 | 0.0000 | 0.0000 | 0.0000 |