GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt L-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499523
Program: Gaussian 16 ES64L-G16RevC.01
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H15
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: -351.440585731 Eh

Spin

S^2

S**2 before annihilation = 0.7827

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5688 0.0001 -0.0000 0.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4329 -56.6881 -56.6889 0.0002 0.0008 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -351.440585731 Eh
Zero-point correction 0.213347 Eh
Thermal correction to Energy 0.222719 Eh
Thermal correction to Enthalpy 0.223663 Eh
Thermal correction to Gibbs Free Energy 0.179059 Eh
Sum of electronic and zero-point Energies -351.227239 Eh
Sum of electronic and thermal Energies -351.217867 Eh
Sum of electronic and thermal Enthalpies -351.216923 Eh
Sum of electronic and thermal Free Energies -351.261527 Eh

Spin

S^2

S**2 before annihilation = 0.7827

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5688 0.0001 -0.0000 0.5688

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4329 -56.6881 -56.6889 0.0002 0.0008 -0.0002

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