GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Stable E-stable
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499600
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H11
Calculation type: Single point Structure
Method(s): uwb97xd - Grimme-D2

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: -235.108013233 Eh

Energy Value Units
HF -235.1080132 Eh

Spin

S^2

S**2 before annihilation = 0.7844

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5328 0.1383 -0.4176 0.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7113 -38.5453 -38.3068 -0.9760 -0.0801 -0.2525

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