GENERAL INFO
| Title: | E2_gas_m06hf_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97713 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06HF - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3736.62547365 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3736.6254737 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.0487 | 2.4099 | -8.3513 | 8.9303 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -141.3400 | -153.2041 | -204.6377 | 0.1443 | 10.9110 | 22.9779 |
Report data
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