GENERAL INFO
| Title: | Me3SnBr_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97747 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C3H9BrSn |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2908.38976927 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2908.3897693 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5279 | 2.1609 | -0.9327 | 4.2410 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -45.6973 | -63.7465 | -68.0032 | -4.9047 | -6.7671 | 5.6787 |
Report data
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