GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Ramoplanin A1 +2 Lipo-glyco-peptides - Ramoplanin A1 +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500489 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C118H154ClN21O40 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -9208.22675433 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -9208.2267543 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.8756 | 16.0957 | 7.1783 | 24.4006 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -427.3478 | -624.0200 | -922.6746 | -46.3434 | 26.5329 | -33.9171 |
Report data
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