GENERAL INFO
| Title: | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6142 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Rellán, Marcos |
| Formula: | C6H15Mo12O46P |
| Calculation type: | Single point Structure |
| Method(s): | RPBEPBE - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -51756.6465836 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -51756.6465836 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.9322 | -1.6278 | -0.0175 | 12.0427 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -549.9784 | -633.2790 | -639.2885 | -8.3348 | 11.3381 | 13.7596 |
Report data
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