GENERAL INFO
| Title: | Me3SnBr_m06_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97744 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C3H9BrSn |
| Calculation type: | Single point Structure |
| Method(s): | RM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2908.18588311 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2908.1858831 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3317 | 2.0423 | -0.8804 | 4.0058 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.7104 | -63.8974 | -67.9801 | -4.7679 | -6.3342 | 5.3309 |
Report data
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