GENERAL INFO
| Title: | /Marcus_Theory/EnT O2_S |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/494997 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Funes, Ignacio: Sampedro, Diego: Sanosa, Nil |
| Formula: | O2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | wB97xD - Grimme-D2 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | D*H | NOp | 8 |
Polarizable Continuum Model (PCM)
| Model: | C-PCM |
| Atomic radii | UFF |
| Solvent | Acetonitrile |
| Eps= 35.688000 | |
| Eps(inf)= 1.806874 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -150.093388212 | Eh |
| Zero-point correction | 0.004013 | Eh |
| Thermal correction to Energy | 0.006375 | Eh |
| Thermal correction to Enthalpy | 0.007319 | Eh |
| Thermal correction to Gibbs Free Energy | -0.014891 | Eh |
| Sum of electronic and zero-point Energies | -150.089375 | Eh |
| Sum of electronic and thermal Energies | -150.087013 | Eh |
| Sum of electronic and thermal Enthalpies | -150.086069 | Eh |
| Sum of electronic and thermal Free Energies | -150.108279 | Eh |
IR spectrum
Selected frequency:
Report data
This HTML file
