Title: | RhIII-H-1e_EMIM |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/199508 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Solé-Daura, Albert |
Formula: | C26H35N4Rh |
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: | -1339.91557929 | Eh |
Energy | Value | Units |
---|---|---|
SCF Done: | -1339.91557929 | Eh |
Zero-point correction | 0.566376 | Eh |
Thermal correction to Energy | 0.599392 | Eh |
Thermal correction to Enthalpy | 0.600336 | Eh |
Thermal correction to Gibbs Free Energy | 0.501009 | Eh |
Sum of electronic and zero-point Energies | -1339.349203 | Eh |
Sum of electronic and thermal Energies | -1339.316187 | Eh |
Sum of electronic and thermal Enthalpies | -1339.315243 | Eh |
Sum of electronic and thermal Free Energies | -1339.414570 | Eh |