GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Neomycin +6 Aminoglycosides - Neomycin +6 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500147 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H52N6O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 6 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2211.73551658 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2211.7355166 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -20.2778 | -5.6000 | 27.7632 | 34.8331 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 384.6567 | 85.9294 | -73.4501 | -37.6203 | -29.8447 | -9.1351 |
Report data
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