GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt H-TS-cyclohexatriene-fo-2.0_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499285
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H12
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: -425.633481229 Eh
Zero-point correction 0.190725 Eh
Thermal correction to Energy 0.201178 Eh
Thermal correction to Enthalpy 0.202122 Eh
Thermal correction to Gibbs Free Energy 0.152827 Eh
Sum of electronic and zero-point Energies -425.442757 Eh
Sum of electronic and thermal Energies -425.432303 Eh
Sum of electronic and thermal Enthalpies -425.431359 Eh
Sum of electronic and thermal Free Energies -425.480655 Eh

Spin

S^2

S**2 before annihilation = 0.2375

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 1.5128 0.2450 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8742 -63.5246 -64.7333 -1.1657 -0.8468 -0.3930

JOB |

Energies

Energy Value Units
SCF Done: -425.633481229 Eh
Zero-point correction 0.190725 Eh
Thermal correction to Energy 0.201178 Eh
Thermal correction to Enthalpy 0.202122 Eh
Thermal correction to Gibbs Free Energy 0.152827 Eh
Sum of electronic and zero-point Energies -425.442756 Eh
Sum of electronic and thermal Energies -425.432303 Eh
Sum of electronic and thermal Enthalpies -425.431359 Eh
Sum of electronic and thermal Free Energies -425.480655 Eh

Spin

S^2

S**2 before annihilation = 0.2375

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3211 1.5128 0.2450 1.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8742 -63.5246 -64.7333 -1.1657 -0.8468 -0.3930

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