GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt C-TS-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499302
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H16
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: -390.072400961 Eh
Zero-point correction 0.232187 Eh
Thermal correction to Energy 0.242782 Eh
Thermal correction to Enthalpy 0.243726 Eh
Thermal correction to Gibbs Free Energy 0.195664 Eh
Sum of electronic and zero-point Energies -389.840214 Eh
Sum of electronic and thermal Energies -389.829619 Eh
Sum of electronic and thermal Enthalpies -389.828675 Eh
Sum of electronic and thermal Free Energies -389.876737 Eh

Spin

S^2

S**2 before annihilation = 0.5172

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 1.0109 0.0985 1.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1456 -63.3874 -62.5486 -0.6338 -0.2685 -0.0420

JOB |

Energies

Energy Value Units
SCF Done: -390.072400961 Eh
Zero-point correction 0.232187 Eh
Thermal correction to Energy 0.242782 Eh
Thermal correction to Enthalpy 0.243726 Eh
Thermal correction to Gibbs Free Energy 0.195664 Eh
Sum of electronic and zero-point Energies -389.840214 Eh
Sum of electronic and thermal Energies -389.829619 Eh
Sum of electronic and thermal Enthalpies -389.828675 Eh
Sum of electronic and thermal Free Energies -389.876737 Eh

Spin

S^2

S**2 before annihilation = 0.5172

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 1.0109 0.0985 1.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1456 -63.3874 -62.5486 -0.6338 -0.2685 -0.0420

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