GENERAL INFO
| Title: | /Keggin/Nb/X=P/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110068 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | Nb12O40P |
| Calculation type: | Single point Structure |
| Method(s): | bp86 nosymm |
MOLECULAR INFO
| Charge / Multiplicity: | -15 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4031.80262542 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4031.8026254 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.1033 | -0.0966 | 0.3035 | 0.3348 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1180.5485 | -1179.7367 | -1177.8903 | 0.8488 | -0.5944 | -0.0516 |
Report data
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