GENERAL INFO
| Title: | /Lindqvist/Nb/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110120 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | Nb6O19 |
| Calculation type: | Single point Structure |
| Method(s): | bp86 nosymm |
MOLECULAR INFO
| Charge / Multiplicity: | -8 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: | -1775.03271963 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1775.0327196 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -106.5713 | -375.2989 | -245.1001 | 460.7393 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -760.4821 | -4130.1686 | -2028.1276 | -1040.7944 | -679.5417 | -2393.7604 |
Report data
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