GENERAL INFO
| Title: | /AB-DB Quinolones - Temafloxacin 0 Quinolones - Temafloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500425 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H18F3N3O3 |
| 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: | -1500.40858611 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1500.4085861 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -44.4789 | 9.1376 | -3.0379 | 45.5093 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -172.2165 | -193.1741 | -159.0395 | 47.6332 | 2.0282 | 2.7294 |
Report data
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