GENERAL INFO
| Title: | /AB-DB Phenols - Triclosan 0 Phenols - Triclosan 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500639 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H7Cl3O2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1992.52156652 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1992.5215665 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9754 | -1.3724 | 0.8539 | 2.5524 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -127.6165 | -120.0327 | -105.9065 | 1.1373 | -2.7573 | -2.1605 |
Report data
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