GENERAL INFO
| Title: | /Keggin/Nb/X=Al/Qmodel1_CHELP_LANL2DZ Qmodel1_CHELP_LANL2DZ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/59747 |
| 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: | -3693.24325775 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3693.2432577 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0658 | -0.1636 | 0.2304 | 0.2901 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1302.2215 | -1300.9434 | -1300.2414 | 0.4370 | 0.1041 | -2.1774 |
Report data
This HTML file
