GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_F-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499385
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H20
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -506.723128872 Eh
Zero-point correction 0.299477 Eh
Thermal correction to Energy 0.310958 Eh
Thermal correction to Enthalpy 0.311902 Eh
Thermal correction to Gibbs Free Energy 0.262015 Eh
Sum of electronic and zero-point Energies -506.423651 Eh
Sum of electronic and thermal Energies -506.412171 Eh
Sum of electronic and thermal Enthalpies -506.411227 Eh
Sum of electronic and thermal Free Energies -506.461114 Eh

Spin

S^2

S**2 before annihilation = 0.5941

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7141 0.1557 -0.9639 1.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5831 -81.6734 -81.8799 0.4279 -0.4087 1.5645

JOB |

Energies

Energy Value Units
SCF Done: -506.723128872 Eh
Zero-point correction 0.299477 Eh
Thermal correction to Energy 0.310958 Eh
Thermal correction to Enthalpy 0.311902 Eh
Thermal correction to Gibbs Free Energy 0.262015 Eh
Sum of electronic and zero-point Energies -506.423651 Eh
Sum of electronic and thermal Energies -506.412171 Eh
Sum of electronic and thermal Enthalpies -506.411227 Eh
Sum of electronic and thermal Free Energies -506.461114 Eh

Spin

S^2

S**2 before annihilation = 0.5941

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7141 0.1557 -0.9639 1.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5831 -81.6734 -81.8799 0.4279 -0.4087 1.5645

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