Title: | /Gaussian 6 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217047 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | von Wolff, Niklas |
Formula: | C20H36N2OPRu |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06L - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1404.02223640 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1404.02223640 | Eh |
Zero-point correction | 0.526555 | Eh |
Thermal correction to Energy | 0.556089 | Eh |
Thermal correction to Enthalpy | 0.557034 | Eh |
Thermal correction to Gibbs Free Energy | 0.469238 | Eh |
Sum of electronic and zero-point Energies | -1403.495682 | Eh |
Sum of electronic and thermal Energies | -1403.466147 | Eh |
Sum of electronic and thermal Enthalpies | -1403.465203 | Eh |
Sum of electronic and thermal Free Energies | -1403.552999 | Eh |