GENERAL INFO
| Title: | /AB-DB Macrolides - Descladinose azithromycin +2 Macrolides - Descladinose azithromycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500637 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C30H60N2O9 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1965.42927110 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1965.4292711 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 23.9091 | -0.2097 | -7.3862 | 25.0249 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 57.9900 | -180.4221 | -218.1179 | -38.5062 | -13.0446 | 2.5965 |
Report data
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