GENERAL INFO
| Title: | TS8-9_bmk |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97645 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point Structure |
| Method(s): | RBMK - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2988.93539401 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2988.935394 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.9312 | -2.2160 | 1.3244 | 17.1268 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -376.2257 | -320.2598 | -303.2554 | 10.9825 | -3.2289 | 4.7756 |
Report data
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