GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt H-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499519
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H9
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -233.597842269 Eh

Spin

S^2

S**2 before annihilation = 0.7782

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4351 -0.0001 0.0000 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8950 -34.9527 -34.9529 -0.0017 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -233.597842269 Eh
Zero-point correction 0.125737 Eh
Thermal correction to Energy 0.132748 Eh
Thermal correction to Enthalpy 0.133692 Eh
Thermal correction to Gibbs Free Energy 0.093679 Eh
Sum of electronic and zero-point Energies -233.472105 Eh
Sum of electronic and thermal Energies -233.465094 Eh
Sum of electronic and thermal Enthalpies -233.464150 Eh
Sum of electronic and thermal Free Energies -233.504163 Eh

Spin

S^2

S**2 before annihilation = 0.7782

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4351 -0.0001 0.0000 0.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8950 -34.9527 -34.9529 -0.0017 0.0001 0.0000

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