GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Dibekacin +5 Aminoglycosides - Dibekacin +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500292 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H42N5O8 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1584.79973364 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1584.7997336 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.7657 | 2.6551 | 8.4475 | 18.9604 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 54.2721 | 74.5618 | -63.4612 | 5.8104 | 7.7489 | -2.8431 |
Report data
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