Title: | /Water CO2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/28199 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Garay Ruiz, Diego |
Formula: | CO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C*V | NOp | 4 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -188.572915134 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0002 | 0.0002 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.4333 | -14.4333 | -19.7682 | 0.0000 | 0.0000 | 0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -188.572915134 | Eh |
Zero-point correction | 0.011682 | Eh |
Thermal correction to Energy | 0.014310 | Eh |
Thermal correction to Enthalpy | 0.015255 | Eh |
Thermal correction to Gibbs Free Energy | -0.009662 | Eh |
Sum of electronic and zero-point Energies | -188.561233 | Eh |
Sum of electronic and thermal Energies | -188.558605 | Eh |
Sum of electronic and thermal Enthalpies | -188.557661 | Eh |
Sum of electronic and thermal Free Energies | -188.582578 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0000 | 0.0000 | 0.0002 | 0.0002 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.4333 | -14.4333 | -19.7682 | 0.0000 | 0.0000 | 0.0000 |