GENERAL INFO
| Title: | /AB-DB Macrolides - Erythromycin +1 Macrolides - Erythromycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500162 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C37H68NO13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2483.37235484 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2483.3723548 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.8865 | 12.9346 | 16.1339 | 20.6977 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -264.5428 | -167.5633 | -300.7389 | 11.9880 | -5.9272 | 21.3301 |
Report data
This HTML file
