GENERAL INFO
| Title: | /Keggin/Nb/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110067 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | AlNb12O40 |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 |
MOLECULAR INFO
| Charge / Multiplicity: | -17 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: | -3932.95387684 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3932.9538768 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0547 | -0.1734 | 0.2345 | 0.2967 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1293.1028 | -1292.0703 | -1291.2455 | 0.4433 | 0.1217 | -2.1309 |
Report data
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