GENERAL INFO
| Title: | /AB-DB Quinolones - Dx-619 0 Quinolones - Dx-619 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500361 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H24FN3O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1379.45911903 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1379.459119 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -47.3833 | 7.7165 | 3.9712 | 48.1715 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -194.6886 | -166.8906 | -155.2950 | 10.7114 | -18.6059 | 5.5747 |
Report data
This HTML file
