GENERAL INFO
| Title: | /AB-DB Polymyxin - Colistin +5 Polymyxin - Colistin +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499924 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C52H103N16O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3896.17588198 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3896.175882 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.0706 | -5.5797 | 0.5590 | 15.1469 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 65.7420 | -186.0743 | -168.6319 | -51.9820 | 33.5387 | -2.9183 |
Report data
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