GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/TS-Opt K-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499522
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H13
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: -312.164032867 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3891 -0.0000 -0.4194 0.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1463 -49.7905 -49.4334 -0.0001 1.5962 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -312.164032867 Eh
Zero-point correction 0.183272 Eh
Thermal correction to Energy 0.192311 Eh
Thermal correction to Enthalpy 0.193255 Eh
Thermal correction to Gibbs Free Energy 0.149322 Eh
Sum of electronic and zero-point Energies -311.980761 Eh
Sum of electronic and thermal Energies -311.971722 Eh
Sum of electronic and thermal Enthalpies -311.970778 Eh
Sum of electronic and thermal Free Energies -312.014711 Eh

Spin

S^2

S**2 before annihilation = 0.7785

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3891 -0.0000 -0.4194 0.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1463 -49.7905 -49.4334 -0.0001 1.5962 0.0000

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