GENERAL INFO
| Title: | SP_TSbA13 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/67220 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | García-Padilla, Eduardo |
| Formula: | C15H22BrO2 |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm - 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: | -748.481434250 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -748.4814342 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -7.1421 | 0.7746 | -0.4649 | 7.1990 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.4035 | -87.4925 | -108.3161 | -1.3188 | 10.1363 | 3.8708 |
Report data
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