GENERAL INFO
| Title: | TS8-9_wb97xd |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97650 |
| 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: | -2992.24660590 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2992.2466059 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.8633 | -2.2204 | 1.2799 | 17.0570 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -373.9118 | -318.5882 | -301.1821 | 10.7665 | -3.2748 | 5.1584 |
Report data
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