GENERAL INFO
| Title: | E3_bmk_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97797 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C9H14AuP |
| 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: | -827.725374332 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -827.7253743 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.2316 | -0.1129 | -0.0121 | 8.2324 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.9057 | -87.6939 | -94.3442 | -5.9920 | -0.2062 | 1.7831 |
Report data
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