GENERAL INFO
| Title: | TSre_b3lyp_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97853 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C18H23BrAuP |
| 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 | Toluene |
| Eps= 2.374100 | |
| Eps(inf)= 2.238315 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1594.18720183 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1594.1872018 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2259 | -0.2793 | -9.2286 | 9.2356 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.9590 | -154.1465 | -208.2457 | -5.0932 | -18.2500 | -8.3553 |
Report data
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