GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Amikacin +4 Aminoglycosides - Amikacin +4 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500741 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H47N5O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 4 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2117.01812700 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2117.018127 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 21.8844 | 9.5198 | -4.8043 | 24.3441 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 250.4408 | 16.9517 | -163.0583 | 47.0092 | -37.3094 | 73.3153 |
Report data
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