GENERAL INFO
| Title: | /AB-DB Anthracenediones - Pixantrone +2 Anthracenediones - Pixantrone +2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500242 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H21N5O2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1084.16556761 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1084.1655676 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3837 | -29.3920 | 0.1274 | 29.4248 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 181.9532 | -26.2919 | -132.4633 | -8.4056 | -0.0659 | -0.2900 |
Report data
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