GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-SP I-TS-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499570
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: -273.175016481 Eh

Energy Value Units
HF -273.1750165 Eh

Spin

S^2

S**2 before annihilation = 0.7721

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 0.5712 -0.0001 0.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4433 -43.8568 -41.5180 -2.7970 0.0009 0.0005

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