GENERAL INFO
| Title: | /AB-DB Anthracyclines - Epirubicin +1 Anthracyclines - Epirubicin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500691 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H30NO11 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1928.92014775 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1928.9201478 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 15.2472 | 18.8540 | 3.1196 | 24.4475 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -143.6416 | -121.8225 | -213.7427 | 66.6904 | 14.9857 | 20.5086 |
Report data
This HTML file
