GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt J-TS-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499309
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: -505.488773193 Eh
Zero-point correction 0.275786 Eh
Thermal correction to Energy 0.287465 Eh
Thermal correction to Enthalpy 0.288409 Eh
Thermal correction to Gibbs Free Energy 0.238220 Eh
Sum of electronic and zero-point Energies -505.212987 Eh
Sum of electronic and thermal Energies -505.201309 Eh
Sum of electronic and thermal Enthalpies -505.200364 Eh
Sum of electronic and thermal Free Energies -505.250553 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8662 -1.8335 -0.3453 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3222 -82.7473 -78.0806 -3.4862 -0.1535 -0.2370

JOB |

Energies

Energy Value Units
SCF Done: -505.488773193 Eh
Zero-point correction 0.275786 Eh
Thermal correction to Energy 0.287465 Eh
Thermal correction to Enthalpy 0.288409 Eh
Thermal correction to Gibbs Free Energy 0.238220 Eh
Sum of electronic and zero-point Energies -505.212987 Eh
Sum of electronic and thermal Energies -505.201309 Eh
Sum of electronic and thermal Enthalpies -505.200364 Eh
Sum of electronic and thermal Free Energies -505.250553 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8662 -1.8335 -0.3453 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3222 -82.7473 -78.0806 -3.4862 -0.1535 -0.2370

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