GENERAL INFO
| Title: | /P2W15Mo3_VIII P2W15Mo3_VIII_2_Wcap-O(H)-Wbelt_trip |
| Browse item: | https://iochem-bd.urv.es:443/browse/handle/100/2254 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Puiggalí I Jou, Jordi |
| Formula: | H8Mo3O62P2W15 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -6 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: | -6576.52492900 | Eh |
Spin
S^2
S**2 before annihilation = 2.0151Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -23.2629 | -0.2835 | 0.1759 | 23.2653 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1158.7431 | -1109.7080 | -1105.8103 | -4.5305 | 1.0318 | -3.2933 |
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