GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-SP I-product-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499531
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H11
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: -273.276372935 Eh

Energy Value Units
HF -273.2763729 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 0.7601 -0.0000 1.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0216 -45.4544 -43.4585 -2.3202 0.0003 0.0002

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