GENERAL INFO
| Title: | /BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmad |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/194240 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | G. Algarra, Andrés |
| Formula: | C18H42Cl3Mo3N6O4S4 |
| Calculation type: | Geometry optimization TS |
| Method(s): | RB3LYP - Grimme-D3(BJ) |
| 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: | -2967.33042789 | Eh |
| Zero-point correction | 0.653897 | Eh |
| Thermal correction to Energy | 0.702954 | Eh |
| Thermal correction to Enthalpy | 0.703898 | Eh |
| Thermal correction to Gibbs Free Energy | 0.574282 | Eh |
| Sum of electronic and zero-point Energies | -2966.676531 | Eh |
| Sum of electronic and thermal Energies | -2966.627474 | Eh |
| Sum of electronic and thermal Enthalpies | -2966.626530 | Eh |
| Sum of electronic and thermal Free Energies | -2966.756146 | Eh |
IR spectrum
Selected frequency:
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2967.33042789 | Eh |
| Zero-point correction | 0.653897 | Eh |
| Thermal correction to Energy | 0.702954 | Eh |
| Thermal correction to Enthalpy | 0.703898 | Eh |
| Thermal correction to Gibbs Free Energy | 0.574282 | Eh |
| Sum of electronic and zero-point Energies | -2966.676531 | Eh |
| Sum of electronic and thermal Energies | -2966.627474 | Eh |
| Sum of electronic and thermal Enthalpies | -2966.626530 | Eh |
| Sum of electronic and thermal Free Energies | -2966.756146 | Eh |
IR spectrum
Selected frequency:
Report data
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