GENERAL INFO
| Title: | TStm_bmk_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97765 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| Calculation type: | Single point Structure |
| Method(s): | RBMK - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3733.81195921 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3733.8119592 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.2879 | 5.6428 | 1.8012 | 6.7747 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.1918 | -181.4305 | -139.8739 | -3.6071 | 2.3933 | 7.7859 |
Report data
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