GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/SP G-TS-cubene-fo-2.20_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499422
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H16
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: -542.730555578 Eh

Energy Value Units
HF -542.7305556 Eh

Spin

S^2

S**2 before annihilation = 0.4022

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0384 0.0000 1.7198 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0931 -82.6487 -85.1925 -0.0000 0.6014 0.0000

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