GENERAL INFO
| Title: | Me3SnBr_bp86_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97742 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C3H9BrSn |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2908.69514578 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2908.6951458 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.3774 | 2.0687 | -0.8930 | 4.0600 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.5505 | -63.8385 | -67.9193 | -4.7027 | -6.4749 | 5.4348 |
Report data
This HTML file
