GENERAL INFO
| Title: | /AB-DB Cyclic-polypeptides - Enramycin B +2 Cyclic-polypeptides - Enramycin B +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499889 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C109H144Cl2N26O31 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -8916.32834313 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -8916.3283431 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 34.6722 | 19.4789 | -14.7665 | 42.4221 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -389.0419 | -545.2108 | -803.0498 | 96.5938 | -176.5156 | -152.6255 |
Report data
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