GENERAL INFO
| Title: | /AB-DB Macrolides - Midecamycin +1 Macrolides - Midecamycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500431 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C41H68NO15 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2786.23432946 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2786.2343295 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.2569 | -4.3574 | -6.2538 | 12.7790 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.7898 | -304.8069 | -328.3430 | 1.2906 | 1.4345 | 1.8870 |
Report data
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