GENERAL INFO
| Title: | /P2W15Mo3_X P2W15Mo3_X_2Mo-O(H)-Mo_3Mo-O(H)-Wbelt_trip_10e |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2244 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Puiggalí I Jou, Jordi |
| Formula: | H11Mo3O62P2W15 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
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: | -6578.17132745 | Eh |
Spin
S^2
S**2 before annihilation = 2.0923Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -54.9809 | 1.0808 | -1.2148 | 55.0049 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1039.5620 | -1065.9659 | -1067.8491 | -5.6123 | 8.6872 | -3.3855 |
Report data
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