GENERAL INFO
| Title: | /AB-DB Anti-tuberculosis - Bedaquiline +1 Anti-tuberculosis - Bedaquiline +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500668 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C32H32BrN2O2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4070.16077834 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4070.1607783 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 7.7315 | 17.4695 | 4.0626 | 19.5311 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -190.4387 | -123.6199 | -196.7799 | 14.6691 | -6.2242 | 15.9386 |
Report data
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