GENERAL INFO
| Title: | /AB-DB Quinolones - Marbofloxacin -1 Quinolones - Marbofloxacin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500419 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H18FN4O4 |
| 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: | -1278.39499482 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1278.3949948 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 25.2968 | 6.8521 | 0.6679 | 26.2169 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -313.6546 | -162.3929 | -148.5954 | -14.6296 | -10.9123 | 3.6232 |
Report data
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