Title: | /DFT/Fe2_MOC_Cl/F_substituted LSLS_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322125 |
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 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -7709.28906879 | Eh |
Zero-point correction | 0.938595 | Eh |
Thermal correction to Energy | 1.018080 | Eh |
Thermal correction to Enthalpy | 1.019024 | Eh |
Thermal correction to Gibbs Free Energy | 0.823054 | Eh |
Sum of electronic and zero-point Energies | -7708.350474 | Eh |
Sum of electronic and thermal Energies | -7708.270989 | Eh |
Sum of electronic and thermal Enthalpies | -7708.270044 | Eh |
Sum of electronic and thermal Free Energies | -7708.466014 | Eh |