GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Micronomicin +4 Aminoglycosides - Micronomicin +4 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500525 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H45N5O7 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 4 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1588.24287698 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1588.242877 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.3098 | -0.3946 | 3.8851 | 7.4205 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 127.1997 | -41.1337 | -96.0098 | -28.9189 | 23.5679 | 10.6547 |
Report data
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