GENERAL INFO
| Title: | /AB-DB Macrolides - Telithromycin +1 Macrolides - Telithromycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499903 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C43H66N5O10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2704.17460929 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2704.1746093 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 39.4467 | 2.9085 | -6.5163 | 40.0869 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.5496 | -349.1837 | -326.4266 | 82.8105 | 49.5961 | -6.0264 |
Report data
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