GENERAL INFO
| Title: | /AB-DB Phospho-glyco-lipids - Flavomycin -3 Phospho-glyco-lipids - Flavomycin -3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499872 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C69H104N4O35P |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5885.19796649 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5885.1979665 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.2064 | -30.5323 | -8.5958 | 31.8809 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -781.1758 | -962.7807 | -846.0288 | 22.2851 | -9.4742 | 4.5289 |
Report data
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