GENERAL INFO
| Title: | /AB-DB Bacteriostatics - Ethambutol +1 Bacteriostatics - Ethambutol +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499957 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C10H25N2O2 |
| 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: | -655.848817338 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -655.8488173 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.9011 | -4.1180 | 1.3947 | 9.0184 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.3059 | -72.9952 | -80.2969 | -0.7814 | -6.9310 | 0.2423 |
Report data
This HTML file
