GENERAL INFO
| Title: | TS7-8_bmk |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97638 |
| 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: | -2988.94996483 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2988.9499648 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.1765 | -5.1064 | 2.9923 | 17.2252 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -362.6537 | -321.1308 | -312.9424 | -22.0908 | 3.2957 | -6.2431 |
Report data
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