GENERAL INFO
| Title: | E4_bmk_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97803 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| 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: | -1591.52255465 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1591.5225547 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.4119 | -4.6837 | -6.3471 | 8.5944 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -156.4027 | -171.2386 | -186.9881 | 0.3457 | -7.3952 | -18.6502 |
Report data
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