GENERAL INFO
| Title: | E2_gas_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97715 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3737.00411184 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3737.0041118 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8547 | 2.2949 | -8.3571 | 8.8627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.0741 | -152.8069 | -204.4238 | 0.6732 | 10.7372 | 22.8266 |
Report data
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