GENERAL INFO
| Title: | 9_wb97xd |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97629 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C34H45SbF6AuINP |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2992.27216507 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2992.2721651 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 19.6684 | 2.0807 | 4.1811 | 20.2153 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -373.0179 | -331.3263 | -294.7457 | 8.9423 | 2.4442 | 1.7473 |
Report data
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