GENERAL INFO
| Title: | /AB-DB Quinolones - Lomefloxacin 0 Quinolones - Lomefloxacin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500715 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H19F2N3O3 |
| 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: | -1248.75045385 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1248.7504539 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 44.5931 | 8.7911 | -0.4929 | 45.4541 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -168.1873 | -147.3083 | -136.1591 | -15.8667 | 2.6356 | -5.0156 |
Report data
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