GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cubene-complete/SP C-TS-cubene-fo_tight_redo_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499418 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C12H14 |
| 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: | -465.314524439 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -465.3145244 | Eh |
Spin
S^2
S**2 before annihilation = 0.5655Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2764 | -0.7222 | 1.3170 | 1.5273 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -69.9114 | -72.0545 | -72.6508 | -0.3662 | 0.7054 | 1.6863 |
Report data
This HTML file
