GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-IRC I-TS-IRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499592
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H11
Calculation type: Single point Structure
Method(s): irc uwb97xd - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -272.986365330 Eh

Spin

S^2

S**2 before annihilation = 0.7534

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1756 0.6409 -0.0000 0.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3853 -43.6825 -41.5141 -2.6326 0.0010 0.0004

Report data Creative Commons License
This HTML file Creative Commons License