GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Gausemycin A -1 Lipo-glyco-peptides - Gausemycin A -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500539 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C84H115ClN17O28 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6767.89853686 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6767.8985369 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -25.0554 | 18.8893 | 1.7495 | 31.4268 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -1097.7512 | -875.7222 | -827.7095 | 181.0993 | -22.8715 | 18.1446 |
Report data
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