GENERAL INFO
| Title: | /AB-DB Macrolides - Tulathromycin +3 Macrolides - Tulathromycin +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500533 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C41H82N3O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2677.85953806 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2677.8595381 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.4886 | 12.3899 | -10.6259 | 19.4017 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -39.9354 | -145.1037 | -268.1564 | -1.9799 | -16.9507 | -21.0745 |
Report data
This HTML file
