GENERAL INFO
| Title: | /P2W15Mo3_XII Mo1H_sept |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2219 |
| 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 7 |
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: | -6579.33494667 | Eh |
Spin
S^2
S**2 before annihilation = 12.0839Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -35.8076 | 4.6484 | 1.6200 | 36.1444 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1047.4369 | -1075.8760 | -1077.3812 | -20.8437 | -8.4693 | -4.3555 |
Report data
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