GENERAL INFO
| Title: | /Keggin/Mo/X=Al/Qmodel2_CHELP_def2TZVP Qmodel2_CHELP_def2TZVP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/110090 |
| 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: | -4076.30272745 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4076.3027274 | Eh |
ESP charges
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.6136 | 0.3644 | -0.2129 | 0.7447 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -724.4513 | -723.9096 | -723.8305 | 0.2358 | -0.0115 | 0.0394 |
Report data
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