GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/SP G-TS-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499430
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H20
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: -507.228932970 Eh

Energy Value Units
HF -507.228933 Eh

Spin

S^2

S**2 before annihilation = 0.7423

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1131 -0.3820 0.0571 0.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5838 -82.1987 -81.0619 -0.3728 0.4455 0.6981

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