GENERAL INFO
| Title: | /AB-DB Anthracenediones - Mitoxantrone +2 Anthracenediones - Mitoxantrone +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499893 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H30N4O6 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1526.27797599 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1526.277976 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0268 | -22.3779 | 1.4187 | 22.4228 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 182.6847 | -51.5323 | -178.5071 | -33.2999 | -18.7344 | -3.0636 |
Report data
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