GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Ramoplanin A3 +2 Lipo-glyco-peptides - Ramoplanin A3 +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499989 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C120H158ClN21O40 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -9286.83432706 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -9286.8343271 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.8840 | 2.3535 | -8.0047 | 9.2032 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -861.4900 | -817.3225 | -917.8061 | 17.6780 | -9.5100 | 33.4724 |
Report data
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