Title: | /GeomOpt_PBEPBE ethylene |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/200014 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R. |
Formula: | C2H4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RHF RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | UAHF |
Solvent | Chloroform |
Eps= 4.711300 | |
Eps(inf)= 2.090627 |
Energy | Value | Units |
---|---|---|
SCF Done: | -78.4703614350 | Eh |
Zero-point correction | 0.049165 | Eh |
Thermal correction to Energy | 0.052249 | Eh |
Thermal correction to Enthalpy | 0.053193 | Eh |
Thermal correction to Gibbs Free Energy | 0.028247 | Eh |
Sum of electronic and zero-point Energies | -78.421197 | Eh |
Sum of electronic and thermal Energies | -78.418113 | Eh |
Sum of electronic and thermal Enthalpies | -78.417168 | Eh |
Sum of electronic and thermal Free Energies | -78.442115 | Eh |