GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/SP F-TS-benzyne-fo_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499249
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H14
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: -465.516562695 Eh

Energy Value Units
HF -465.5165627 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1554 -3.2222 0.4472 6.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0552 -71.9116 -73.9836 0.1316 -0.8583 0.4315

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