GENERAL INFO
| Title: | /Keggin/Nb/X=Si/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59738 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Segado, Mireia |
| Formula: | Nb12O40Si |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 |
MOLECULAR INFO
| Charge / Multiplicity: | -16 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: | -3990.19676203 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3990.196762 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0939 | -0.5722 | -0.5659 | 0.8102 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1255.2672 | -1251.5267 | -1253.4354 | -0.4106 | -0.5290 | 0.6143 |
Report data
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