GENERAL INFO
| Title: | 2_wb97xd_gas |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97691 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H9Br |
| Calculation type: | Single point Structure |
| Method(s): | RwB97XD - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2922.57659663 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2922.5765966 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9521 | 2.1900 | -0.9135 | 3.0727 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.7495 | -72.4386 | -67.4631 | -2.1169 | 1.2462 | -0.7862 |
Report data
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