GENERAL INFO
| Title: | /AB-DB Polymyxin - SPR-741 +3 Polymyxin - SPR-741 +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500584 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C44H76N13O13 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3411.51405755 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3411.5140575 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -31.7602 | -19.5855 | -19.6311 | 42.1626 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -189.0537 | -121.6346 | -302.0924 | 24.7871 | 62.3957 | -6.5535 |
Report data
This HTML file
