Title: | /ECLIPSED Cr(2-Me_ind)2_EC_ls |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197876 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C20H18Cr |
Calculation type: | Single point Structure |
Method(s): | UTPSSh - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 3 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1817.91961784 | Eh |
Zero-point correction | 0.314635 | Eh |
Thermal correction to Energy | 0.332708 | Eh |
Thermal correction to Enthalpy | 0.333652 | Eh |
Thermal correction to Gibbs Free Energy | 0.268227 | Eh |
Sum of electronic and zero-point Energies | -1817.604983 | Eh |
Sum of electronic and thermal Energies | -1817.586910 | Eh |
Sum of electronic and thermal Enthalpies | -1817.585966 | Eh |
Sum of electronic and thermal Free Energies | -1817.651391 | Eh |