GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Bahlimycin +1 Lipo-glyco-peptides - Bahlimycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500181 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H74Cl2N9O24 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5777.93383124 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5777.9338312 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -21.1880 | 7.7070 | -1.4662 | 22.5938 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 285.4387 | -577.5376 | -580.7377 | 361.4599 | -141.7805 | -25.9477 |
Report data
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