GENERAL INFO
| Title: | /AB-DB Macrolides - Tilmicosin +2 Macrolides - Tilmicosin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500768 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C46H82N2O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2889.16232599 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2889.162326 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -46.0723 | 10.1137 | -2.9055 | 47.2587 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -34.7684 | -221.9082 | -351.2043 | -1.2830 | -18.5042 | -4.1681 |
Report data
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