GENERAL INFO
| Title: | /AB-DB Quinolones - Nalidixic_acid -1 Quinolones - Nalidixic_acid -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500116 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H11N2O3 |
| 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: | -799.162095987 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -799.162096 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 17.1010 | 3.9602 | -0.1754 | 17.5544 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -172.5043 | -109.4791 | -98.8602 | -9.6795 | -0.6177 | -0.1398 |
Report data
This HTML file
