GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/SP D-TS-BCB-cyclooctyne-1.85-fo_tight_redo_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499135 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C12H18 |
| 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: | -467.925482307 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -467.9254823 | Eh |
Spin
S^2
S**2 before annihilation = 0.1908Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2321 | 1.0879 | -0.3951 | 1.1804 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.0324 | -74.0731 | -74.8588 | -4.0822 | 1.8962 | 0.0132 |
Report data
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