GENERAL INFO
| Title: | /AB-DB Macrolides - Tylosin +1 Macrolides - Tylosin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500137 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C46H78NO17 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3133.12601933 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3133.1260193 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 22.6537 | 10.1755 | -4.8351 | 25.3003 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.4333 | -312.3854 | -400.9677 | 48.2620 | -8.1715 | -36.6452 |
Report data
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