Title: | /DFT/Fe2_MOC_I/F_substituted HSLS_Freq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/322105 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C66H36F12IFe2N18 |
Calculation type: | Single point Structure |
Method(s): | UTPSSh |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 3 5 |
Energy | Value | Units |
---|---|---|
SCF Done: | -14168.1643165 | Eh |
Zero-point correction | 0.938313 | Eh |
Thermal correction to Energy | 1.019362 | Eh |
Thermal correction to Enthalpy | 1.020306 | Eh |
Thermal correction to Gibbs Free Energy | 0.816727 | Eh |
Sum of electronic and zero-point Energies | -14167.226003 | Eh |
Sum of electronic and thermal Energies | -14167.144954 | Eh |
Sum of electronic and thermal Enthalpies | -14167.144010 | Eh |
Sum of electronic and thermal Free Energies | -14167.347590 | Eh |