GENERAL INFO
| Title: | /reac_prod_actspec_cyc/opt s6 |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/3419 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Villares, Mario |
| Formula: | S6 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RwB97XD - Grimme-D2 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | D3D | NOp | 12 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylFormamide |
| Eps= 37.219000 | |
| Eps(inf)= 2.046330 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2389.01715078 | Eh |
| Zero-point correction | 0.009493 | Eh |
| Thermal correction to Energy | 0.016979 | Eh |
| Thermal correction to Enthalpy | 0.017923 | Eh |
| Thermal correction to Gibbs Free Energy | -0.022132 | Eh |
| Sum of electronic and zero-point Energies | -2389.007657 | Eh |
| Sum of electronic and thermal Energies | -2389.000172 | Eh |
| Sum of electronic and thermal Enthalpies | -2388.999228 | Eh |
| Sum of electronic and thermal Free Energies | -2389.039283 | Eh |
IR spectrum
Selected frequency:
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