GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-DIAS E-TS-housan-D1-fo-SP-methyl
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499535
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -39.8361098845 Eh

Energy Value Units
HF -39.8361099 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 0.4681 0.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3468 -7.3515 -8.8215 0.0003 0.0000 0.0001

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