GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set CH3-radical-SP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499575
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: CH3
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 C3 NOp 3

JOB |

Energies

Energy Value Units
SCF Done: -39.8395903633 Eh

Energy Value Units
HF -39.8395904 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1851 -7.1851 -9.0211 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License