GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt L-TS-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499287
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H18
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: -543.479752604 Eh
Zero-point correction 0.278208 Eh
Thermal correction to Energy 0.291299 Eh
Thermal correction to Enthalpy 0.292243 Eh
Thermal correction to Gibbs Free Energy 0.237605 Eh
Sum of electronic and zero-point Energies -543.201545 Eh
Sum of electronic and thermal Energies -543.188453 Eh
Sum of electronic and thermal Enthalpies -543.187509 Eh
Sum of electronic and thermal Free Energies -543.242148 Eh

Spin

S^2

S**2 before annihilation = 0.2658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8044 1.3393 -0.3612 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6299 -84.8388 -85.7807 1.8312 -0.8078 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -543.479752604 Eh
Zero-point correction 0.278208 Eh
Thermal correction to Energy 0.291299 Eh
Thermal correction to Enthalpy 0.292243 Eh
Thermal correction to Gibbs Free Energy 0.237605 Eh
Sum of electronic and zero-point Energies -543.201545 Eh
Sum of electronic and thermal Energies -543.188453 Eh
Sum of electronic and thermal Enthalpies -543.187509 Eh
Sum of electronic and thermal Free Energies -543.242148 Eh

Spin

S^2

S**2 before annihilation = 0.2658

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8044 1.3393 -0.3612 2.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6299 -84.8388 -85.7807 1.8312 -0.8078 0.5286

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