GENERAL INFO
| Title: | /wB97XD_BS1_optimized_structures w_pha_ts1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194250 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | G. Algarra, Andrés |
| Formula: | C20H42Cl3Mo3N6S4 |
| Calculation type: | Geometry optimization TS |
| Method(s): | RwB97XD - Grimme-D2 |
| Temperature | 298.150 298.150 K |
| Pressure | 1.00000 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2741.99155410 | Eh |
| Zero-point correction | 0.654713 | Eh |
| Thermal correction to Energy | 0.698636 | Eh |
| Thermal correction to Enthalpy | 0.699580 | Eh |
| Thermal correction to Gibbs Free Energy | 0.582271 | Eh |
| Sum of electronic and zero-point Energies | -2741.336841 | Eh |
| Sum of electronic and thermal Energies | -2741.292918 | Eh |
| Sum of electronic and thermal Enthalpies | -2741.291974 | Eh |
| Sum of electronic and thermal Free Energies | -2741.409284 | Eh |
IR spectrum
Selected frequency:
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2741.99155410 | Eh |
| Zero-point correction | 0.654713 | Eh |
| Thermal correction to Energy | 0.698636 | Eh |
| Thermal correction to Enthalpy | 0.699580 | Eh |
| Thermal correction to Gibbs Free Energy | 0.582271 | Eh |
| Sum of electronic and zero-point Energies | -2741.336841 | Eh |
| Sum of electronic and thermal Energies | -2741.292918 | Eh |
| Sum of electronic and thermal Enthalpies | -2741.291974 | Eh |
| Sum of electronic and thermal Free Energies | -2741.409284 | Eh |
IR spectrum
Selected frequency:
Report data
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