GENERAL INFO
| Title: | /AB-DB Macrolides - Tildipirosin +3 Macrolides - Tildipirosin +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500383 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C41H74N3O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2372.17401021 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2372.1740102 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.1835 | -5.6156 | -9.5009 | 11.4863 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 51.1730 | -165.0036 | -220.1230 | -16.0496 | -2.4387 | -31.3703 |
Report data
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