GENERAL INFO
| Title: | /AB-DB Quinolones - Garenoxacin 0 Quinolones - Garenoxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500417 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H20F2N2O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1498.44581805 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1498.445818 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 48.1827 | 7.6873 | -2.6947 | 48.8664 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -191.7149 | -178.0695 | -167.9553 | -20.5385 | -9.4145 | -7.7197 |
Report data
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