GENERAL INFO
| Title: | /AB-DB Anthracyclines - Idarubicin +1 Anthracyclines - Idarubicin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499997 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C26H28NO9 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1739.22140396 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1739.221404 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 20.0648 | -14.8684 | -3.7810 | 25.2579 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -86.7976 | -109.1605 | -200.0304 | -57.2421 | -9.7355 | 9.0477 |
Report data
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