GENERAL INFO
| Title: | SP_TSA12 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67244 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C13H14Br |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -516.858395404 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -516.8583954 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.5042 | -6.4265 | -0.2180 | 6.6038 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.3080 | -52.9053 | -84.1665 | 2.6368 | -1.3327 | -1.0379 |
Report data
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