GENERAL INFO
| Title: | /AB-DB Anthracyclines - Doxorubicin +1 Anthracyclines - Doxorubicin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499793 |
| 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: | -1928.96682973 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1928.9668297 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 11.2554 | 17.9122 | 12.1030 | 24.3724 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -108.0518 | -159.1995 | -199.7890 | 47.7347 | 30.2002 | 29.8653 |
Report data
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