GENERAL INFO
| Title: | 2_bmk_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97773 |
| 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 |
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: | -763.766922078 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -763.7669221 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1382 | 2.3988 | -0.9452 | 3.3495 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.2386 | -72.2932 | -66.7857 | -2.3554 | 1.2216 | -0.8133 |
Report data
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