GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-SP E-product-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499527
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H11
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: -235.224715574 Eh

Energy Value Units
HF -235.2247156 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1341 -0.1208 -0.1032 0.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7398 -39.1097 -39.3859 0.2146 -0.2590 0.0828

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