GENERAL INFO
| Title: | /AB-DB Anthracyclines - Daunorubicin +1 Anthracyclines - Daunorubicin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500495 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C27H30NO10 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1853.76678277 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1853.7667828 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -13.3619 | -15.3392 | 11.2098 | 23.2269 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.7582 | -158.2405 | -195.0156 | 42.2467 | -28.7431 | -30.5850 |
Report data
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