GENERAL INFO
| Title: | /AB-DB Quinolones - Cinoxacin -1 Quinolones - Cinoxacin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500209 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H9N2O5 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -948.332088058 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -948.3320881 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.6441 | 7.5854 | -0.3433 | 20.1310 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -181.4032 | -118.8836 | -115.0499 | -22.0351 | 1.1055 | 0.0255 |
Report data
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