GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/SP cyclooctyne-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499634
Program: Gaussian 16 ES64L-G16RevC.01
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H12
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: -312.016657704 Eh

Energy Value Units
HF -312.0166577 Eh

Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.4689 0.0000 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9571 -54.1318 -50.3421 0.0001 0.4079 -0.0000

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