Title: | CO2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/32231 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Villar-Yanez, Alba |
Formula: | CO2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBE1PBE - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | D*H | NOp | 8 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -188.339412219 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | -0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.7734 | -14.7734 | -21.0119 | 0.0000 | 0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -188.339412219 | Eh |
Zero-point correction | 0.011044 | Eh |
Thermal correction to Energy | 0.013716 | Eh |
Thermal correction to Enthalpy | 0.014660 | Eh |
Thermal correction to Gibbs Free Energy | -0.009716 | Eh |
Sum of electronic and zero-point Energies | -188.328369 | Eh |
Sum of electronic and thermal Energies | -188.325696 | Eh |
Sum of electronic and thermal Enthalpies | -188.324752 | Eh |
Sum of electronic and thermal Free Energies | -188.349129 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0000 | -0.0000 | 0.0000 | 0.0000 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-14.7734 | -14.7734 | -21.0119 | 0.0000 | 0.0000 | -0.0000 |