GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt D-TS-BCB-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499303
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H14
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: -388.869377594 Eh
Zero-point correction 0.210340 Eh
Thermal correction to Energy 0.219934 Eh
Thermal correction to Enthalpy 0.220878 Eh
Thermal correction to Gibbs Free Energy 0.174623 Eh
Sum of electronic and zero-point Energies -388.659038 Eh
Sum of electronic and thermal Energies -388.649443 Eh
Sum of electronic and thermal Enthalpies -388.648499 Eh
Sum of electronic and thermal Free Energies -388.694754 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9303 2.3867 0.2411 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1678 -63.2329 -60.5083 -3.1235 -0.4121 -0.1521

JOB |

Energies

Energy Value Units
SCF Done: -388.869377594 Eh
Zero-point correction 0.210340 Eh
Thermal correction to Energy 0.219934 Eh
Thermal correction to Enthalpy 0.220878 Eh
Thermal correction to Gibbs Free Energy 0.174623 Eh
Sum of electronic and zero-point Energies -388.659038 Eh
Sum of electronic and thermal Energies -388.649443 Eh
Sum of electronic and thermal Enthalpies -388.648499 Eh
Sum of electronic and thermal Free Energies -388.694755 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9303 2.3867 0.2411 3.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1678 -63.2329 -60.5083 -3.1235 -0.4121 -0.1521

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