GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Kanamycin +3 Aminoglycosides - Kanamycin +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500145 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H39N4O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1754.94740305 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1754.9474031 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.5364 | 13.3904 | 6.3259 | 15.2258 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 180.6784 | -91.1440 | -154.8873 | -75.1003 | -78.7967 | -3.8899 |
Report data
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