GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Netilmicin +5 Aminoglycosides - Netilmicin +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500643 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H46N5O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1626.32937009 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1626.3293701 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.5137 | 8.0644 | 4.6242 | 20.7165 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 217.6183 | 6.2809 | -117.4769 | 9.9175 | -1.2279 | -1.2307 |
Report data
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