GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/SP cyclohexyne-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499635
Program: Gaussian 16 ES64L-G16RevC.01
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H8
Calculation type: Single point Structure
Method(s): uwb97xd

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: -233.340031565 Eh

Energy Value Units
HF -233.3400316 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4665 0.0000 2.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6708 -41.8206 -36.9861 -0.0000 -0.3232 -0.0000

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