GENERAL INFO
| Title: | /AB-DB Quinolones - Lascufloxacin 0 Quinolones - Lascufloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499876 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H24F3N3O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1579.16880775 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1579.1688077 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -51.0053 | 3.2645 | 0.0553 | 51.1097 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.2610 | -173.3459 | -171.5019 | -29.1404 | 35.9846 | -2.6302 |
Report data
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