GENERAL INFO
| Title: | /TD-DFT_Calculations Mo3H_Trip_TD-DFT |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2206 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Puiggalí I Jou, Jordi |
| Formula: | H13Mo3O62P2W15 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | -5 3 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6579.37564677 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6579.3756468 | Eh |
Spin
S^2
S**2 before annihilation = 3.0958Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -54.6819 | 1.4060 | -0.7181 | 54.7047 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1022.1450 | -1073.0600 | -1075.4938 | 9.5001 | -0.7044 | -1.1512 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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