GENERAL INFO
| Title: | 7_bmk |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97610 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C28H40SbF6AuNP |
| Calculation type: | Single point Structure |
| Method(s): | RBMK - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2460.65866886 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2460.6586689 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.3409 | 1.0453 | 3.6822 | 16.7832 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -309.4140 | -262.7659 | -255.3397 | 4.1449 | 8.7115 | -1.7166 |
Report data
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