GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/SP ABO_D-TS_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499333 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C11H16 |
| 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: | -428.563010483 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -428.5630105 | Eh |
Spin
S^2
S**2 before annihilation = 0.4496Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7878 | 0.9373 | -0.5554 | 1.3445 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.3406 | -70.6474 | -67.5172 | 0.5074 | -0.2772 | 0.2206 |
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