GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexyne-complete/Opt A-TS-cyclohexyne-fo-1.80_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499300
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H14
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: -312.732904371 Eh
Zero-point correction 0.194949 Eh
Thermal correction to Energy 0.204744 Eh
Thermal correction to Enthalpy 0.205689 Eh
Thermal correction to Gibbs Free Energy 0.160320 Eh
Sum of electronic and zero-point Energies -312.537955 Eh
Sum of electronic and thermal Energies -312.528160 Eh
Sum of electronic and thermal Enthalpies -312.527216 Eh
Sum of electronic and thermal Free Energies -312.572584 Eh

Spin

S^2

S**2 before annihilation = 0.7126

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1660 1.0524 0.1002 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7940 -52.1645 -51.5649 -0.6062 -0.0970 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -312.732904371 Eh
Zero-point correction 0.194949 Eh
Thermal correction to Energy 0.204744 Eh
Thermal correction to Enthalpy 0.205689 Eh
Thermal correction to Gibbs Free Energy 0.160320 Eh
Sum of electronic and zero-point Energies -312.537955 Eh
Sum of electronic and thermal Energies -312.528160 Eh
Sum of electronic and thermal Enthalpies -312.527216 Eh
Sum of electronic and thermal Free Energies -312.572584 Eh

Spin

S^2

S**2 before annihilation = 0.7126

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1660 1.0524 0.1002 1.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7940 -52.1645 -51.5649 -0.6062 -0.0970 -0.0146

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