GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/SP H-TS-cubene-fo-2.1_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499423
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H12
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -502.168370649 Eh

Energy Value Units
HF -502.1683706 Eh

Spin

S^2

S**2 before annihilation = 0.0863

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5153 1.5543 -0.0000 2.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1932 -79.0879 -72.2451 -3.1105 0.0000 -0.0000

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