Title: | /DFT/Fe2_MOC_Cl/CH3_substituted LSLS_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322121 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C78H72ClFe2N18 |
Calculation type: | Single point Minimum |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 3 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -6990.14835077 | Eh |
Zero-point correction | 1.368289 | Eh |
Thermal correction to Energy | 1.457882 | Eh |
Thermal correction to Enthalpy | 1.458826 | Eh |
Thermal correction to Gibbs Free Energy | 1.240515 | Eh |
Sum of electronic and zero-point Energies | -6988.780062 | Eh |
Sum of electronic and thermal Energies | -6988.690469 | Eh |
Sum of electronic and thermal Enthalpies | -6988.689525 | Eh |
Sum of electronic and thermal Free Energies | -6988.907835 | Eh |