GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-DIAS K-TS-fo-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499554
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H13
Calculation type: Single point Structure
Method(s): uwb97xd

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.495905295 Eh

Energy Value Units
HF -312.4959053 Eh

Spin

S^2

S**2 before annihilation = 0.7783

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5794 0.0000 -0.3447 0.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1557 -49.9617 -49.4789 -0.0001 -1.6069 -0.0000

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