GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/SP A-TS-ethane-allene-fo_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499362
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H14
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: -313.051235096 Eh

Energy Value Units
HF -313.1035662 Eh

Spin

S^2

S**2 before annihilation = 0.9189

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5518 -0.0000 0.1274 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0143 -50.0247 -52.9161 0.0000 0.4397 0.0000

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