GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Neomycin +5 Aminoglycosides - Neomycin +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499993 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H51N6O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2211.76812092 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2211.7681209 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8163 | -1.9361 | 24.1040 | 24.4809 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 305.5841 | 11.5968 | -92.8017 | -49.7796 | -6.4937 | -21.3100 |
Report data
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