GENERAL INFO
| Title: | Anthraquinone2 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114497 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C14H8O2 |
| Calculation type: | Single point Structure |
| Method(s): | RM06 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -688.544167341 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -688.5441673 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.8883 | 0.0000 | -0.0001 | 2.8883 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.3907 | -102.4640 | -93.1976 | 0.0000 | -0.0014 | 0.0006 |
Report data
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