GENERAL INFO
| Title: | 2_m06 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114296 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Li, Yingzi |
| Formula: | C10H10O2 |
| 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: | -537.359555965 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -537.359556 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.0254 | 2.0308 | -1.0785 | 2.5177 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.3487 | -65.2577 | -73.7261 | -0.3882 | 1.6137 | 4.5437 |
Report data
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