GENERAL INFO
| Title: | /Keggin/Mo/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59759 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | AlMo12O40 |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 |
MOLECULAR INFO
| Charge / Multiplicity: | -5 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: | -3825.80688175 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3825.8068817 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.5613 | 0.3372 | -0.1927 | 0.6826 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -730.2228 | -729.6648 | -729.5742 | 0.2710 | -0.0421 | 0.0401 |
Report data
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