GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt L-TS-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499311
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H20
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: -544.733748963 Eh
Zero-point correction 0.303042 Eh
Thermal correction to Energy 0.316232 Eh
Thermal correction to Enthalpy 0.317176 Eh
Thermal correction to Gibbs Free Energy 0.263402 Eh
Sum of electronic and zero-point Energies -544.430707 Eh
Sum of electronic and thermal Energies -544.417517 Eh
Sum of electronic and thermal Enthalpies -544.416573 Eh
Sum of electronic and thermal Free Energies -544.470347 Eh

Spin

S^2

S**2 before annihilation = 0.1332

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3011 -1.3760 -0.0648 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5334 -87.0054 -85.8611 -1.0971 0.1526 0.1017

JOB |

Energies

Energy Value Units
SCF Done: -544.733748963 Eh
Zero-point correction 0.303042 Eh
Thermal correction to Energy 0.316232 Eh
Thermal correction to Enthalpy 0.317176 Eh
Thermal correction to Gibbs Free Energy 0.263402 Eh
Sum of electronic and zero-point Energies -544.430707 Eh
Sum of electronic and thermal Energies -544.417517 Eh
Sum of electronic and thermal Enthalpies -544.416573 Eh
Sum of electronic and thermal Free Energies -544.470347 Eh

Spin

S^2

S**2 before annihilation = 0.1332

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3011 -1.3760 -0.0648 1.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5334 -87.0054 -85.8611 -1.0971 0.1526 0.1017

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