GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-DIAS I-TS-fo-SP-sub
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499549
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H8
Calculation type: Single point Structure
Method(s): uwb97xd

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -233.334236475 Eh

Energy Value Units
HF -233.3342365 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6640 -0.0000 -0.0535 0.6661

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6730 -34.1620 -41.3903 0.0000 -0.0494 0.0000

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