GENERAL INFO
| Title: | /AB-DB Macrolides - Cethromycin +1 Macrolides - Cethromycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500304 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C42H60N3O10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2552.95129982 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2552.9512998 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 39.0684 | -10.3466 | 0.1514 | 40.4156 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -16.7261 | -299.7239 | -311.3059 | -40.5973 | -20.1250 | 14.9805 |
Report data
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