GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/SP I-TS-cubene-tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499434
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H14
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: -541.498132134 Eh

Energy Value Units
HF -541.4981321 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0411 2.6689 -0.0000 2.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0227 -85.5891 -78.8016 -0.8199 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License