GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/SP G-TS-cyclohexatriene-fo-2.10_tight_redo_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499270 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C12H16 |
| Calculation type: | Single point Structure |
| Method(s): | uwb97xd - Grimme-D2 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -466.651144799 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -466.6511448 | Eh |
Spin
S^2
S**2 before annihilation = 0.5422Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.1155 | -1.2656 | -0.4962 | 1.7585 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.6602 | -74.1765 | -73.7136 | -0.8229 | 0.8856 | 1.1978 |
Report data
This HTML file
