GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/SP A-TS-cubene-fo_tight_redo_2_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499416
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H12
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: -387.899131921 Eh

Energy Value Units
HF -387.8991319 Eh

Spin

S^2

S**2 before annihilation = 0.7040

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2077 0.9877 0.0000 1.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0644 -62.6378 -58.9684 -0.7184 0.0000 0.0000

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