GENERAL INFO
| Title: | Me3SnBr_m062x_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97743 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C3H9BrSn |
| Calculation type: | Single point Structure |
| Method(s): | RM062X - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2908.20443157 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2908.2044316 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5471 | 2.1705 | -0.9368 | 4.2627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.5362 | -64.7499 | -69.0565 | -4.9940 | -6.7755 | 5.6847 |
Report data
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