GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/SP C-TS-cyclohexatriene-fo_tight_redo_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499266 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C10H14 |
| 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: | -389.238271212 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -389.2382712 | Eh |
Spin
S^2
S**2 before annihilation = 0.6512Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.8319 | -1.1265 | 0.2324 | 1.4195 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -56.7687 | -61.9195 | -62.8691 | 0.0542 | 0.5377 | 0.4775 |
Report data
This HTML file
