GENERAL INFO
| Title: | bromobiphenyl |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/96531 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Díaz-Ruiz, Marina |
| Formula: | C12H9Br |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | n,n-DiMethylAcetamide |
| Eps= 37.781000 | |
| Eps(inf)= 2.067844 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3037.11839268 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3037.1183927 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.8854 | -0.0003 | 0.0002 | 2.8854 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -111.2693 | -86.0767 | -84.7083 | 5.5134 | -0.0035 | 0.0467 |
Report data
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