GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt K-TS-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499310
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18
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: -505.464163487 Eh
Zero-point correction 0.274673 Eh
Thermal correction to Energy 0.286934 Eh
Thermal correction to Enthalpy 0.287878 Eh
Thermal correction to Gibbs Free Energy 0.235368 Eh
Sum of electronic and zero-point Energies -505.189490 Eh
Sum of electronic and thermal Energies -505.177229 Eh
Sum of electronic and thermal Enthalpies -505.176285 Eh
Sum of electronic and thermal Free Energies -505.228796 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 -1.4516 0.1116 1.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4143 -80.0441 -79.1789 1.5231 -2.1123 -0.0379

JOB |

Energies

Energy Value Units
SCF Done: -505.464163487 Eh
Zero-point correction 0.274673 Eh
Thermal correction to Energy 0.286934 Eh
Thermal correction to Enthalpy 0.287878 Eh
Thermal correction to Gibbs Free Energy 0.235368 Eh
Sum of electronic and zero-point Energies -505.189490 Eh
Sum of electronic and thermal Energies -505.177229 Eh
Sum of electronic and thermal Enthalpies -505.176285 Eh
Sum of electronic and thermal Free Energies -505.228796 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5223 -1.4516 0.1116 1.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4143 -80.0441 -79.1789 1.5231 -2.1123 -0.0379

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