GENERAL INFO
| Title: | /AB-DB Quinolones - Nemonoxacin 0 Quinolones - Nemonoxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500723 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H25N3O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1242.20367635 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1242.2036763 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 40.5853 | 12.7432 | 0.4491 | 42.5413 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -229.8586 | -150.7750 | -149.8603 | -13.1808 | 13.4425 | 4.4516 |
Report data
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