GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt G-TS-cyclohexyne-fo-2.00_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499306
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H18
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: -467.408080188 Eh
Zero-point correction 0.268201 Eh
Thermal correction to Energy 0.280019 Eh
Thermal correction to Enthalpy 0.280963 Eh
Thermal correction to Gibbs Free Energy 0.229862 Eh
Sum of electronic and zero-point Energies -467.139879 Eh
Sum of electronic and thermal Energies -467.128061 Eh
Sum of electronic and thermal Enthalpies -467.127117 Eh
Sum of electronic and thermal Free Energies -467.178218 Eh

Spin

S^2

S**2 before annihilation = 0.4069

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3134 -1.0909 -0.5074 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3129 -75.2713 -74.0985 -0.1608 0.8340 0.4150

JOB |

Energies

Energy Value Units
SCF Done: -467.408080188 Eh
Zero-point correction 0.268201 Eh
Thermal correction to Energy 0.280019 Eh
Thermal correction to Enthalpy 0.280963 Eh
Thermal correction to Gibbs Free Energy 0.229862 Eh
Sum of electronic and zero-point Energies -467.139879 Eh
Sum of electronic and thermal Energies -467.128061 Eh
Sum of electronic and thermal Enthalpies -467.127117 Eh
Sum of electronic and thermal Free Energies -467.178218 Eh

Spin

S^2

S**2 before annihilation = 0.4069

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3134 -1.0909 -0.5074 1.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3129 -75.2713 -74.0985 -0.1608 0.8340 0.4150

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