GENERAL INFO
| Title: | E2_gas_m06_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97712 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3736.56873373 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3736.5687337 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.8229 | 2.2300 | -7.9519 | 8.4574 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -140.9087 | -153.8537 | -202.9640 | 0.5443 | 10.1048 | 21.9795 |
Report data
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