GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids/SP cyclohexadiene-O-2-SP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499637 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C5H6O |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -269.249167396 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -269.2491674 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2633 | -0.3166 | 0.6275 | 0.7505 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -30.5543 | -40.1958 | -35.3771 | 0.5086 | 1.5205 | -0.7012 |
Report data
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