GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Kanamycin +4 Aminoglycosides - Kanamycin +4 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499991 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H40N4O11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 4 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1755.05989491 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1755.0598949 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.2551 | 30.6025 | -3.6175 | 30.8980 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 262.5080 | -57.1091 | -141.8542 | -47.3884 | -58.3735 | 9.2469 |
Report data
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