GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/SP J-TS-allene-fo_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499371
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18
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: -506.039114560 Eh

Energy Value Units
HF -506.0391146 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5692 0.3536 0.0934 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1473 -81.7222 -79.1706 1.4750 -1.1915 2.6479

Report data Creative Commons License
This HTML file Creative Commons License