GENERAL INFO
| Title: | /P2W15Mo3_XII Mo1H_2_sing |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2220 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Puiggalí I Jou, Jordi |
| Formula: | H13Mo3O62P2W15 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -5 1 |
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: | -6579.34068339 | Eh |
Spin
S^2
S**2 before annihilation = 1.9392Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -30.8505 | 0.2247 | 4.6440 | 31.1989 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1081.4480 | -1069.1385 | -1057.8463 | -26.5587 | -8.7095 | -15.4690 |
Report data
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