GENERAL INFO
| Title: | TStm_m06l_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97770 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06L - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3737.03382554 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3737.0338255 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3584 | 5.4889 | 1.5893 | 6.6282 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.1792 | -179.5098 | -139.8652 | -3.6369 | 3.0747 | 7.3168 |
Report data
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