GENERAL INFO
| Title: | /AB-DB Polymyxin - SPR-206 +5 Polymyxin - SPR-206 +5 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500381 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C52H87ClN15O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 5 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -4216.71971907 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -4216.7197191 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 16.7826 | 1.5000 | 4.2983 | 17.3891 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 250.0637 | -64.9907 | -230.4046 | 197.0672 | -138.3532 | -101.1169 |
Report data
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