GENERAL INFO
| Title: | TStm_b3lyp_toluene |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/97859 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Arranz, Isabel |
| Formula: | C12H23BrAuPSn |
| 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: | -1579.91486720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1579.9148672 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.1166 | 6.2825 | 1.9161 | 7.7516 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -151.7721 | -182.7952 | -138.2760 | -4.5984 | 4.2235 | 9.2233 |
Report data
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