GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/SP B-TS-cyclooctyne-fo_tight_redo_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499133
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H18
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: -429.835344356 Eh

Energy Value Units
HF -429.8353444 Eh

Spin

S^2

S**2 before annihilation = 0.4181

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0473 0.2276 0.0898 1.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1417 -68.3020 -69.3634 1.7708 0.0618 0.3630

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