GENERAL INFO
| Title: | /AB-DB Quinolones - Ciprofloxacin 0 Quinolones - Ciprofloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500359 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H18FN3O3 |
| 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: | -1148.27017529 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1148.2701753 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -42.9062 | 10.1921 | 1.1532 | 44.1152 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -134.3825 | -140.2918 | -133.9489 | 13.1311 | -9.3781 | -4.6156 |
Report data
This HTML file
