GENERAL INFO
| Title: | /AB-DB Phospho-glyco-lipids - Moenomycin -2 Phospho-glyco-lipids - Moenomycin -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500375 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C69H106N5O34P |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5866.05494267 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5866.0549427 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.9680 | -12.4765 | 8.9371 | 21.4377 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -834.3221 | -798.8400 | -705.0266 | 18.9068 | 26.0336 | 22.4979 |
Report data
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