GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/SP ABO_A-TS_stableSP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499330
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H16
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: -352.397675509 Eh

Energy Value Units
HF -352.3976755 Eh

Spin

S^2

S**2 before annihilation = 0.8554

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4629 0.5762 -0.4695 0.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0935 -59.7078 -57.5789 0.0592 -1.0524 0.8237

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