GENERAL INFO
| Title: | large_basis_PhBr_PhBr_bb |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/13249 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Maseras, Feliu |
| Formula: | C6H5Br |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | TetraHydroFuran |
| Eps= 7.425700 | |
| Eps(inf)= 1.974025 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -244.896837913 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -244.8968379 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4854 | 0.0001 | -0.0009 | 2.4854 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.9803 | -44.3977 | -55.1274 | -3.1103 | 0.0035 | -0.0080 |
Report data
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