GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO2-complete/Opt ABO_H-TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499387
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16
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: -466.174273574 Eh
Zero-point correction 0.245891 Eh
Thermal correction to Energy 0.256159 Eh
Thermal correction to Enthalpy 0.257103 Eh
Thermal correction to Gibbs Free Energy 0.209105 Eh
Sum of electronic and zero-point Energies -465.928382 Eh
Sum of electronic and thermal Energies -465.918114 Eh
Sum of electronic and thermal Enthalpies -465.917170 Eh
Sum of electronic and thermal Free Energies -465.965168 Eh

Spin

S^2

S**2 before annihilation = 0.5273

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7958 -0.6145 -0.7022 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5954 -73.1482 -71.1490 -0.6378 2.0580 -0.6115

JOB |

Energies

Energy Value Units
SCF Done: -466.174273574 Eh
Zero-point correction 0.245891 Eh
Thermal correction to Energy 0.256159 Eh
Thermal correction to Enthalpy 0.257103 Eh
Thermal correction to Gibbs Free Energy 0.209105 Eh
Sum of electronic and zero-point Energies -465.928382 Eh
Sum of electronic and thermal Energies -465.918114 Eh
Sum of electronic and thermal Enthalpies -465.917170 Eh
Sum of electronic and thermal Free Energies -465.965168 Eh

Spin

S^2

S**2 before annihilation = 0.5273

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7958 -0.6145 -0.7022 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5954 -73.1482 -71.1490 -0.6378 2.0580 -0.6115

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