GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Hygrovetine +3 Aminoglycosides - Hygrovetine +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499843 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H40N3O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1927.50275712 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1927.5027571 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 21.8855 | -2.8697 | 11.3832 | 24.8352 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 222.8401 | -107.3108 | -140.4599 | -54.1099 | 19.4533 | -18.2106 |
Report data
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