GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Dalbavancin +1 Lipo-glyco-peptides - Dalbavancin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499977 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C88H101Cl2N10O28 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6988.15743395 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6988.1574339 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.7870 | -31.7034 | -0.8069 | 32.4318 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -201.0482 | -606.0286 | -763.2111 | 268.7221 | 31.0517 | 112.5398 |
Report data
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