GENERAL INFO
| Title: | /vacuum/complexes oticl3 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17242 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Besora, Maria |
| Formula: | Cl 3 O 1 Ti 1 |
| Calculation type: | Single point TS |
| Method(s): | RB3LYP - Grimme-D3 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C3V | NOp | 6 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1514.53647997 | Eh |
| Zero-point correction | 0.006830 | Eh |
| Thermal correction to Energy | 0.013843 | Eh |
| Thermal correction to Enthalpy | 0.014787 | Eh |
| Thermal correction to Gibbs Free Energy | -0.025615 | Eh |
| Sum of electronic and zero-point Energies | -1514.529650 | Eh |
| Sum of electronic and thermal Energies | -1514.522637 | Eh |
| Sum of electronic and thermal Enthalpies | -1514.521692 | Eh |
| Sum of electronic and thermal Free Energies | -1514.562095 | Eh |
IR spectrum
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