GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/SP cyclohexadiene-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499636
Program: Gaussian 16 ES64L-G16RevA.03
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: -233.354973182 Eh

Energy Value Units
HF -233.3549732 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 1.6675 0.1357 1.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9330 -39.9475 -36.7684 0.2786 -1.9606 -0.0690

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