Title: | /GeomOpt_PBEPBE M88 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199924 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Occhipinti, Giovanni: Foscato, Marco: Jensen, Vidar R. |
Formula: | C3H6Cl2Ru |
Calculation type: | Geometry optimization Minimum |
Method(s): | UHF UPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Model: | PCM |
Atomic radii | UAHF |
Solvent | Chloroform |
Eps= 4.711300 | |
Eps(inf)= 2.090627 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1129.92090098 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1129.920901 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1132.45994350 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1132.4599435 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1132.45994350 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1132.4599435 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1132.49221594 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1132.49221594 | Eh |
Zero-point correction | 0.079957 | Eh |
Thermal correction to Energy | 0.088211 | Eh |
Thermal correction to Enthalpy | 0.089155 | Eh |
Thermal correction to Gibbs Free Energy | 0.044410 | Eh |
Sum of electronic and zero-point Energies | -1132.412259 | Eh |
Sum of electronic and thermal Energies | -1132.404005 | Eh |
Sum of electronic and thermal Enthalpies | -1132.403061 | Eh |
Sum of electronic and thermal Free Energies | -1132.447806 | Eh |