GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-DIAS J-TS-fo-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499551
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: -312.525530240 Eh

Energy Value Units
HF -312.5255302 Eh

Spin

S^2

S**2 before annihilation = 0.7790

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0367 0.5781 -0.1461 1.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7040 -52.5371 -48.8095 2.4738 -0.2087 0.2715

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