GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclooctyne-incomplete/SP H-TS-cyclooctyne_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499139
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18
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: -505.992060413 Eh

Energy Value Units
HF -505.9920604 Eh

Spin

S^2

S**2 before annihilation = 0.3854

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1893 -0.2445 -0.0258 2.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8540 -76.3105 -79.0096 2.0114 0.6001 -0.2859

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