GENERAL INFO
| Title: | A_solvent |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/1914 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Fernández, Víctor |
| Formula: | C 14 H 12 O 1 |
| Calculation type: | Single point Structure |
| Method(s): | RM062X |
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: | -615.796231246 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -615.7962312 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6200 | -1.4094 | 0.6585 | 3.0470 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -74.3748 | -81.4925 | -88.6327 | -6.2253 | -5.0274 | -1.8479 |
Report data
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