GENERAL INFO
| Title: | /AB-DB Macrolides - Troleandomycin +1 Macrolides - Troleandomycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500635 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C41H68NO15 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2786.23753284 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2786.2375328 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 31.4430 | -1.1160 | -3.7457 | 31.6850 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -121.0151 | -312.9957 | -308.1215 | -11.8776 | -13.7996 | 5.3413 |
Report data
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