Title: | /Gaussian TS2ox |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/217035 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | von Wolff, Niklas |
Formula: | C22H41N2O2PRu |
Calculation type: | Geometry optimization TS |
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: | -1558.15186979 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1558.15186979 | Eh |
Zero-point correction | 0.593344 | Eh |
Thermal correction to Energy | 0.627760 | Eh |
Thermal correction to Enthalpy | 0.628704 | Eh |
Thermal correction to Gibbs Free Energy | 0.529147 | Eh |
Sum of electronic and zero-point Energies | -1557.558526 | Eh |
Sum of electronic and thermal Energies | -1557.524110 | Eh |
Sum of electronic and thermal Enthalpies | -1557.523166 | Eh |
Sum of electronic and thermal Free Energies | -1557.622723 | Eh |