GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt E-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499516
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H11
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: -234.854123890 Eh

Spin

S^2

S**2 before annihilation = 0.7851

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 0.1072 -0.4009 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8823 -38.3861 -38.1727 -0.8626 -0.1897 -0.2949

JOB |

Energies

Energy Value Units
SCF Done: -234.854123890 Eh
Zero-point correction 0.149531 Eh
Thermal correction to Energy 0.156601 Eh
Thermal correction to Enthalpy 0.157545 Eh
Thermal correction to Gibbs Free Energy 0.118628 Eh
Sum of electronic and zero-point Energies -234.704593 Eh
Sum of electronic and thermal Energies -234.697523 Eh
Sum of electronic and thermal Enthalpies -234.696579 Eh
Sum of electronic and thermal Free Energies -234.735496 Eh

Spin

S^2

S**2 before annihilation = 0.7851

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 0.1072 -0.4009 0.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8823 -38.3861 -38.1727 -0.8626 -0.1897 -0.2949

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