GENERAL INFO
| Title: | TStm_bp86_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97861 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| 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: | -1580.16334358 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1580.1633436 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.0663 | 6.0085 | 1.8016 | 7.4755 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -149.9300 | -180.6481 | -138.0463 | -4.3070 | 4.0986 | 8.9774 |
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