Title: | /silane_reactivity TSe |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215361 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Ortuño Maqueda, Manuel Angel |
Formula: | C25H30CoN3O2Si |
Calculation type: | Single point Minimum |
Method(s): | UB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 4 |
Full point group | C1 | NOp | 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Methanol |
Eps= 32.613000 | |
Eps(inf)= 1.765709 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1720.85851205 | Eh |
Zero-point correction | 0.500792 | Eh |
Thermal correction to Energy | 0.533501 | Eh |
Thermal correction to Enthalpy | 0.534445 | Eh |
Thermal correction to Gibbs Free Energy | 0.435544 | Eh |
Sum of electronic and zero-point Energies | -1720.357720 | Eh |
Sum of electronic and thermal Energies | -1720.325011 | Eh |
Sum of electronic and thermal Enthalpies | -1720.324067 | Eh |
Sum of electronic and thermal Free Energies | -1720.422968 | Eh |