Title: | adduct_RhIII-H-1e_H5O2 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199511 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Solé-Daura, Albert |
Formula: | C20H29N2O2Rh |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 2 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1148.63495270 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1148.63495270 | Eh |
Zero-point correction | 0.455680 | Eh |
Thermal correction to Energy | 0.484273 | Eh |
Thermal correction to Enthalpy | 0.485217 | Eh |
Thermal correction to Gibbs Free Energy | 0.397127 | Eh |
Sum of electronic and zero-point Energies | -1148.179273 | Eh |
Sum of electronic and thermal Energies | -1148.150680 | Eh |
Sum of electronic and thermal Enthalpies | -1148.149736 | Eh |
Sum of electronic and thermal Free Energies | -1148.237825 | Eh |