GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-SP J-product-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499532
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: -312.610275126 Eh

Energy Value Units
HF -312.6102751 Eh

Spin

S^2

S**2 before annihilation = 0.7541

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3081 0.9594 -0.0288 1.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9306 -53.3989 -50.2575 -1.8137 0.1359 0.1512

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