GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt B-TS-cyclohexyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499301
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H14
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: -350.811498412 Eh
Zero-point correction 0.202980 Eh
Thermal correction to Energy 0.212664 Eh
Thermal correction to Enthalpy 0.213609 Eh
Thermal correction to Gibbs Free Energy 0.167708 Eh
Sum of electronic and zero-point Energies -350.608519 Eh
Sum of electronic and thermal Energies -350.598834 Eh
Sum of electronic and thermal Enthalpies -350.597890 Eh
Sum of electronic and thermal Free Energies -350.643790 Eh

Spin

S^2

S**2 before annihilation = 0.4015

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 1.2348 0.1236 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2884 -57.4691 -55.6154 -1.2069 -0.1449 0.0294

JOB |

Energies

Energy Value Units
SCF Done: -350.811498412 Eh
Zero-point correction 0.202980 Eh
Thermal correction to Energy 0.212664 Eh
Thermal correction to Enthalpy 0.213609 Eh
Thermal correction to Gibbs Free Energy 0.167708 Eh
Sum of electronic and zero-point Energies -350.608519 Eh
Sum of electronic and thermal Energies -350.598834 Eh
Sum of electronic and thermal Enthalpies -350.597890 Eh
Sum of electronic and thermal Free Energies -350.643790 Eh

Spin

S^2

S**2 before annihilation = 0.4015

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5354 1.2348 0.1236 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2884 -57.4691 -55.6154 -1.2069 -0.1449 0.0294

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