GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Teicoplanin 0 Lipo-glyco-peptides - Teicoplanin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499837 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C88H97Cl2N9O33 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7307.32920372 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7307.3292037 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -33.8583 | 42.6121 | 20.2273 | 58.0631 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -904.7722 | -559.5882 | -696.6381 | -84.3049 | -4.1385 | 148.4912 |
Report data
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