GENERAL INFO
| Title: | /AB-DB Quinolones - Clinafloxacin 0 Quinolones - Clinafloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500316 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H17ClFN3O3 |
| 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: | -1607.85569436 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1607.8556944 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 41.0459 | 8.2321 | 2.4877 | 41.9371 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -170.3759 | -157.3155 | -134.9515 | -22.3636 | 39.2756 | -0.2968 |
Report data
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