GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/SP E-TS-housan-cyclooctyne-fo_tight_redo_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499136 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C13H20 |
| 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: | -507.253631466 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -507.2536315 | Eh |
Spin
S^2
S**2 before annihilation = 0.2861Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6628 | -0.3459 | -0.2175 | 0.7786 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -81.3244 | -78.7587 | -82.4253 | 1.4792 | 2.0817 | 0.3758 |
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