GENERAL INFO
| Title: | FCa-cis-solv |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/260 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | González Fabra, Joan |
| Formula: | C 11 H 16 Cl 1 O 3 |
| Calculation type: | Single point Structure |
| Method(s): | RB97D3 |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | UFF |
| Solvent | 1-Hexanol |
| Eps= 12.510000 | |
| Eps(inf)= 2.010157 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -669.425639432 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -669.4256394 | Eh |
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2467 | -29.0468 | 24.2386 | 37.8520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -126.2473 | -287.2856 | -252.7081 | -25.2036 | -16.1428 | 131.1921 |
Report data
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