Title: | adduct_RhIII-H-1e_H5O2_EMIM |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199504 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Solé-Daura, Albert |
Formula: | C26H40N4O2Rh |
Calculation type: | Geometry optimization Minimum |
Method(s): | UwB97XD - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 2 2 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Acetonitrile |
Eps= 35.688000 | |
Eps(inf)= 1.806874 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1493.17816227 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1493.17816227 | Eh |
Zero-point correction | 0.627788 | Eh |
Thermal correction to Energy | 0.666364 | Eh |
Thermal correction to Enthalpy | 0.667308 | Eh |
Thermal correction to Gibbs Free Energy | 0.556141 | Eh |
Sum of electronic and zero-point Energies | -1492.550374 | Eh |
Sum of electronic and thermal Energies | -1492.511798 | Eh |
Sum of electronic and thermal Enthalpies | -1492.510854 | Eh |
Sum of electronic and thermal Free Energies | -1492.622022 | Eh |