GENERAL INFO
| Title: | /AB-DB Macrolides - Gamithromycin +2 Macrolides - Gamithromycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500625 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C40H78N2O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2582.95622964 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2582.9562296 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2681 | -22.2524 | 4.7431 | 22.7539 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -99.9116 | -182.0744 | -297.8714 | -31.5334 | 9.3780 | -14.0316 |
Report data
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