GENERAL INFO
| Title: | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_TZP |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/6144 |
| 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: | -51770.8990113 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -51770.8990113 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.9439 | -1.6571 | -0.0107 | 12.0583 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -550.3949 | -633.3594 | -639.3336 | -8.6183 | 11.4131 | 13.8581 |
Report data
This HTML file
