Title: | /Gaussian 5 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217048 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | von Wolff, Niklas |
Formula: | C20H37N2OPRu |
Calculation type: | Geometry optimization Minimum |
Method(s): | UM06L - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
Model: | PCM |
Atomic radii | SMD-Coulomb. |
Solvent | TetraHydroFuran |
Eps= 7.425700 | |
Eps(inf)= 1.974025 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1404.47336424 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1404.47336424 | Eh |
Zero-point correction | 0.536968 | Eh |
Thermal correction to Energy | 0.566525 | Eh |
Thermal correction to Enthalpy | 0.567469 | Eh |
Thermal correction to Gibbs Free Energy | 0.480189 | Eh |
Sum of electronic and zero-point Energies | -1403.936397 | Eh |
Sum of electronic and thermal Energies | -1403.906839 | Eh |
Sum of electronic and thermal Enthalpies | -1403.905895 | Eh |
Sum of electronic and thermal Free Energies | -1403.993176 | Eh |