GENERAL INFO
| Title: | /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/SP H-TS-propellane-allene-fo-4_tight_redo_stableSP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499369 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K |
| Formula: | C11H14 |
| 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: | -427.358198254 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -427.3581983 | Eh |
Spin
S^2
S**2 before annihilation = 0.1716Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7407 | -0.1662 | -0.0570 | 0.7613 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.8892 | -63.8225 | -65.4009 | 0.1109 | 0.3177 | -1.5054 |
Report data
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