GENERAL INFO
| Title: | /AB-DB Quinolones - Oxolinic_acid -1 Quinolones - Oxolinic_acid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500217 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C13H10NO5 |
| 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: | -932.317031377 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -932.3170314 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 17.9657 | 9.2148 | -0.6483 | 20.2015 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -187.9103 | -125.5502 | -108.3212 | -24.3941 | -0.7024 | 0.0461 |
Report data
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