GENERAL INFO
| Title: | /AB-DB Polymyxin - Polymyxin B +5 Polymyxin - Polymyxin B +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500589 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C56H103N16O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4048.62028281 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4048.6202828 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.7645 | -38.0882 | 23.2951 | 47.3486 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 386.6719 | -59.9950 | -215.0649 | -146.7130 | 44.7326 | -118.3017 |
Report data
This HTML file
