GENERAL INFO
| Title: | /AB-DB Macrolides - Tylvalosin +1 Macrolides - Tylvalosin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500483 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C53H88NO19 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3556.43012600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3556.430126 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.3490 | 11.1004 | 3.5337 | 20.0748 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -318.8193 | -364.8088 | -391.3917 | 32.5055 | -74.1264 | 8.4520 |
Report data
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