GENERAL INFO
| Title: | /AB-DB Quinolones - Pefloxacin 0 Quinolones - Pefloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500421 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H20FN3O3 |
| 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: | -1149.51753171 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1149.5175317 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -46.1704 | 8.3626 | 1.5189 | 46.9462 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -159.8035 | -140.3933 | -134.4383 | 10.5772 | -8.6869 | -2.0799 |
Report data
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