GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Spectinomycin +2 Aminoglycosides - Spectinomycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500493 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H26N2O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1184.66078492 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1184.6607849 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -20.0429 | 5.5825 | 6.2865 | 21.7348 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -8.4482 | -79.7263 | -120.5920 | -7.3053 | -2.5808 | 1.1780 |
Report data
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