Title: | /ECLIPSED Cr(1,3-Me_ind)2_EC_ls |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197873 |
Program: | Gaussian 16 ES64L-G16RevB.01 |
Author: | Navarro, Laia |
Formula: | C22H22Cr |
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: | -1896.59746972 | Eh |
Zero-point correction | 0.369710 | Eh |
Thermal correction to Energy | 0.391431 | Eh |
Thermal correction to Enthalpy | 0.392376 | Eh |
Thermal correction to Gibbs Free Energy | 0.319308 | Eh |
Sum of electronic and zero-point Energies | -1896.227760 | Eh |
Sum of electronic and thermal Energies | -1896.206038 | Eh |
Sum of electronic and thermal Enthalpies | -1896.205094 | Eh |
Sum of electronic and thermal Free Energies | -1896.278162 | Eh |