GENERAL INFO
| Title: | /AB-DB Macrolides - Azithromycin +2 Macrolides - Azithromycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500104 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C38H74N2O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2504.38457951 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2504.3845795 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.5514 | -19.0248 | 5.4959 | 22.9256 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.6166 | -187.4571 | -268.6407 | -52.7131 | 54.7552 | -1.8082 |
Report data
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