GENERAL INFO
| Title: | TStm_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97771 |
| 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: | -3736.99760591 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3736.9976059 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4958 | 5.6931 | 1.8174 | 6.9235 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.6343 | -180.3555 | -138.3748 | -3.6516 | 2.9004 | 7.7899 |
Report data
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