GENERAL INFO
| Title: | /AB-DB Macrolides - Josamycin +1 Macrolides - Josamycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499979 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C42H70NO15 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2825.51259468 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2825.5125947 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.6704 | -17.3837 | 3.1327 | 18.2707 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -293.4287 | -179.4502 | -368.8421 | -27.2135 | -14.4162 | 16.5228 |
Report data
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