GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/SP E-TS-housan-cyclohexadiene-O-2-fo_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499466
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H14O
Calculation type: Single point Structure
Method(s): uwb97xd - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -464.510663070 Eh

Energy Value Units
HF -464.5106631 Eh

Spin

S^2

S**2 before annihilation = 0.2261

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9411 0.4681 0.0998 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7168 -63.4812 -66.2990 -1.0088 -3.4677 0.8226

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