GENERAL INFO
| Title: | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6137 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Rellán, Marcos |
| Formula: | C6H15Mo12O46P |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -51770.8598705 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -51770.8598705 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.0839 | -0.0051 | 0.9052 | 15.1110 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -536.7203 | -634.9120 | -638.0719 | 3.9245 | 14.9262 | 12.3960 |
Report data
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