GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - NMP +1 Efflux pumps inhibitors - NMP +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500049 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C15H19N2 |
| 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: | -692.344930685 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -692.3449307 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.4108 | 0.8588 | 3.1143 | 15.7458 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -15.5088 | -84.9882 | -90.2414 | 5.8566 | 8.1726 | -0.4825 |
Report data
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