GENERAL INFO
| Title: | /AB-DB Quinolones - Difloxacin -1 Quinolones - Difloxacin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499860 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H18F2N3O3 |
| 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: | -1400.73195738 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1400.7319574 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -24.2119 | 11.1974 | 0.2520 | 26.6770 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -308.3876 | -209.9091 | -160.2816 | 46.1662 | 2.0578 | -5.3160 |
Report data
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