GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-SP C-TS-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499564
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H11
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: -197.004878796 Eh

Energy Value Units
HF -197.0048788 Eh

Spin

S^2

S**2 before annihilation = 0.7810

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2709 0.0529 0.0365 0.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5062 -34.4636 -32.8717 0.6269 0.0273 -0.0297

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