GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt C-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499514
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C5H11
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: -196.788436493 Eh

Spin

S^2

S**2 before annihilation = 0.7811

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1914 0.0037 0.0377 0.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7051 -34.3202 -32.7754 0.5011 0.0181 -0.0276

JOB |

Energies

Energy Value Units
SCF Done: -196.788436493 Eh
Zero-point correction 0.143865 Eh
Thermal correction to Energy 0.150408 Eh
Thermal correction to Enthalpy 0.151352 Eh
Thermal correction to Gibbs Free Energy 0.113814 Eh
Sum of electronic and zero-point Energies -196.644571 Eh
Sum of electronic and thermal Energies -196.638029 Eh
Sum of electronic and thermal Enthalpies -196.637085 Eh
Sum of electronic and thermal Free Energies -196.674623 Eh

Spin

S^2

S**2 before annihilation = 0.7811

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1914 0.0037 0.0377 0.1951

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7051 -34.3202 -32.7754 0.5011 0.0181 -0.0276

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