GENERAL INFO
| Title: | /AB-DB Quinolones - Pradofloxacin 0 Quinolones - Pradofloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500282 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H21FN4O3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1357.24719223 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1357.2471922 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 43.3489 | 9.2210 | 1.1929 | 44.3348 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -176.9532 | -189.0508 | -154.7580 | -42.2117 | 45.1003 | 6.6748 |
Report data
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