GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Telavancin +1 Lipo-glyco-peptides - Telavancin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499937 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C80H107Cl2N11O27P |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -7007.92343043 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -7007.9234304 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -40.6177 | -4.9527 | -9.0259 | 41.9022 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -442.1613 | -575.1617 | -708.9881 | 75.3599 | -47.1449 | 7.1170 |
Report data
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