GENERAL INFO
| Title: | /AB-DB Cyclic-polypeptides - Enramycin A +2 Cyclic-polypeptides - Enramycin A +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500289 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C108H142Cl2N26O31 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8877.02484848 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8877.0248485 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -47.5751 | 5.2827 | -22.1700 | 52.7524 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -228.1858 | -612.4833 | -757.6701 | 11.8359 | 242.6354 | 72.6038 |
Report data
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