GENERAL INFO
| Title: | /pre-catalysts cat-4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215367 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Ortuño Maqueda, Manuel Angel |
| Formula: | C17H18CoN3O2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Methanol |
| Eps= 32.613000 | |
| Eps(inf)= 1.765709 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1119.23294145 | Eh |
| Zero-point correction | 0.325248 | Eh |
| Thermal correction to Energy | 0.347841 | Eh |
| Thermal correction to Enthalpy | 0.348786 | Eh |
| Thermal correction to Gibbs Free Energy | 0.271032 | Eh |
| Sum of electronic and zero-point Energies | -1118.907693 | Eh |
| Sum of electronic and thermal Energies | -1118.885100 | Eh |
| Sum of electronic and thermal Enthalpies | -1118.884156 | Eh |
| Sum of electronic and thermal Free Energies | -1118.961910 | Eh |
Spin
S^2
S**2 before annihilation = 3.7614IR spectrum
Selected frequency:
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