GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/SP C-TS-cyclohexadiene-O-1-fo_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499200
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H14O
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: -426.408136550 Eh

Energy Value Units
HF -426.4081365 Eh

Spin

S^2

S**2 before annihilation = 0.8482

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2262 0.9463 0.1709 0.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4902 -61.6919 -62.0991 4.3914 0.9463 1.6094

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