GENERAL INFO
| Title: | 2_bmk_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97685 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H9Br |
| Calculation type: | Single point Structure |
| Method(s): | RBMK - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2921.09678079 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2921.0967808 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9542 | 2.2015 | -0.9279 | 3.0865 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.1323 | -72.8508 | -67.7919 | -2.1249 | 1.3312 | -0.8568 |
Report data
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