Title: | /DFT/HS/ECLIPSED Cr(2,4,7-Me_ind)2_EC_hs |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197906 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C24H26Cr |
Calculation type: | Single point Structure |
Method(s): | UTPSSh - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 5 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1975.27694669 | Eh |
Zero-point correction | 0.423401 | Eh |
Thermal correction to Energy | 0.449272 | Eh |
Thermal correction to Enthalpy | 0.450216 | Eh |
Thermal correction to Gibbs Free Energy | 0.367581 | Eh |
Sum of electronic and zero-point Energies | -1974.853546 | Eh |
Sum of electronic and thermal Energies | -1974.827675 | Eh |
Sum of electronic and thermal Enthalpies | -1974.826730 | Eh |
Sum of electronic and thermal Free Energies | -1974.909366 | Eh |