Title: | /DFT/Fe2_MOC_Cl/F_substituted HSHS_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322127 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C66H36ClF12Fe2N18 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 3 9 |
Energy | Value | Units |
---|---|---|
SCF Done: | -7709.27050235 | Eh |
Zero-point correction | 0.931120 | Eh |
Thermal correction to Energy | 1.014583 | Eh |
Thermal correction to Enthalpy | 1.015527 | Eh |
Thermal correction to Gibbs Free Energy | 0.801588 | Eh |
Sum of electronic and zero-point Energies | -7708.339382 | Eh |
Sum of electronic and thermal Energies | -7708.255920 | Eh |
Sum of electronic and thermal Enthalpies | -7708.254975 | Eh |
Sum of electronic and thermal Free Energies | -7708.468914 | Eh |