GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Chloroeremomycin +2 Lipo-glyco-peptides - Chloroeremomycin +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500271 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C73H90Cl2N10O26 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -6259.24600531 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -6259.2460053 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 2.6248 | -43.4399 | -31.2510 | 53.5774 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 304.5451 | -508.6887 | -570.4367 | 178.7435 | 43.9836 | 4.1581 |
Report data
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