GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt H-TS-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499307
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H14
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: -426.888437397 Eh
Zero-point correction 0.215427 Eh
Thermal correction to Energy 0.225937 Eh
Thermal correction to Enthalpy 0.226881 Eh
Thermal correction to Gibbs Free Energy 0.177825 Eh
Sum of electronic and zero-point Energies -426.673010 Eh
Sum of electronic and thermal Energies -426.662500 Eh
Sum of electronic and thermal Enthalpies -426.661556 Eh
Sum of electronic and thermal Free Energies -426.710612 Eh

Spin

S^2

S**2 before annihilation = 0.1954

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 -1.4546 -0.0919 1.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7735 -65.9406 -64.7569 -0.7561 0.0776 -0.0165

JOB |

Energies

Energy Value Units
SCF Done: -426.888437397 Eh
Zero-point correction 0.215427 Eh
Thermal correction to Energy 0.225937 Eh
Thermal correction to Enthalpy 0.226881 Eh
Thermal correction to Gibbs Free Energy 0.177825 Eh
Sum of electronic and zero-point Energies -426.673010 Eh
Sum of electronic and thermal Energies -426.662500 Eh
Sum of electronic and thermal Enthalpies -426.661556 Eh
Sum of electronic and thermal Free Energies -426.710612 Eh

Spin

S^2

S**2 before annihilation = 0.1954

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 -1.4546 -0.0919 1.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7735 -65.9406 -64.7569 -0.7561 0.0776 -0.0165

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