GENERAL INFO
| Title: | /Octametalates/Mo/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59775 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | Mo8O26 |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 |
MOLECULAR INFO
| Charge / Multiplicity: | -4 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: | -2498.95411221 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2498.9541122 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -66.0569 | -135.1256 | -105.3384 | 183.6263 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -682.5045 | -1436.8006 | -1029.8425 | -505.9371 | -354.5176 | -753.7467 |
Report data
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