GENERAL INFO
| Title: | 2_bp86_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97774 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H9Br |
| Calculation type: | Single point Structure |
| Method(s): | RBP86 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -765.527660897 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -765.5276609 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1976 | 2.4558 | -1.1724 | 3.4978 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.1512 | -71.7941 | -67.1650 | -2.9710 | 1.8484 | -0.7732 |
Report data
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