Title: | /DFT/Fe2_MOC_BF4/F_substituted LSLS_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322097 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C66H36BF16Fe2N18 |
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: | -7673.65453581 | Eh |
Zero-point correction | 0.955032 | Eh |
Thermal correction to Energy | 1.037734 | Eh |
Thermal correction to Enthalpy | 1.038678 | Eh |
Thermal correction to Gibbs Free Energy | 0.837142 | Eh |
Sum of electronic and zero-point Energies | -7672.699503 | Eh |
Sum of electronic and thermal Energies | -7672.616802 | Eh |
Sum of electronic and thermal Enthalpies | -7672.615858 | Eh |
Sum of electronic and thermal Free Energies | -7672.817393 | Eh |