GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt I-TS-cyclohexyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499308
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16
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: -466.178862167 Eh
Zero-point correction 0.245900 Eh
Thermal correction to Energy 0.257107 Eh
Thermal correction to Enthalpy 0.258051 Eh
Thermal correction to Gibbs Free Energy 0.207445 Eh
Sum of electronic and zero-point Energies -465.932962 Eh
Sum of electronic and thermal Energies -465.921755 Eh
Sum of electronic and thermal Enthalpies -465.920811 Eh
Sum of electronic and thermal Free Energies -465.971417 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9198 2.3246 0.1385 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5245 -75.4321 -71.2369 -1.8702 0.1203 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -466.178862167 Eh
Zero-point correction 0.245900 Eh
Thermal correction to Energy 0.257107 Eh
Thermal correction to Enthalpy 0.258051 Eh
Thermal correction to Gibbs Free Energy 0.207445 Eh
Sum of electronic and zero-point Energies -465.932962 Eh
Sum of electronic and thermal Energies -465.921755 Eh
Sum of electronic and thermal Enthalpies -465.920811 Eh
Sum of electronic and thermal Free Energies -465.971417 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9198 2.3246 0.1385 2.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5245 -75.4321 -71.2369 -1.8702 0.1203 -0.0037

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