GENERAL INFO
| Title: | /AB-DB Efflux pumps inhibitors - Amitriptyline +1 Efflux pumps inhibitors - Amitriptyline +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500749 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H24N |
| 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: | -831.144094278 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -831.1440943 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.0910 | -4.7242 | 2.3975 | 13.2007 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -62.3473 | -96.8653 | -106.7050 | 15.6200 | -4.1551 | -0.6576 |
Report data
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