Title: | /DFT/HS/STAGGERED Cr(7-Me_ind)2_STAG_hs |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/197923 |
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 5 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1817.91792166 | Eh |
Zero-point correction | 0.313382 | Eh |
Thermal correction to Energy | 0.332296 | Eh |
Thermal correction to Enthalpy | 0.333240 | Eh |
Thermal correction to Gibbs Free Energy | 0.260280 | Eh |
Sum of electronic and zero-point Energies | -1817.604540 | Eh |
Sum of electronic and thermal Energies | -1817.585626 | Eh |
Sum of electronic and thermal Enthalpies | -1817.584682 | Eh |
Sum of electronic and thermal Free Energies | -1817.657642 | Eh |