Title: | /silane_reactivity TSc |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215363 |
Program: | Gaussian 16 ES64L-G16RevC.01 |
Author: | Ortuño Maqueda, Manuel Angel |
Formula: | C25H30CoN3O4Si |
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: | -1871.37847893 | Eh |
Zero-point correction | 0.511747 | Eh |
Thermal correction to Energy | 0.547385 | Eh |
Thermal correction to Enthalpy | 0.548329 | Eh |
Thermal correction to Gibbs Free Energy | 0.440280 | Eh |
Sum of electronic and zero-point Energies | -1870.866732 | Eh |
Sum of electronic and thermal Energies | -1870.831094 | Eh |
Sum of electronic and thermal Enthalpies | -1870.830150 | Eh |
Sum of electronic and thermal Free Energies | -1870.938199 | Eh |