GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt G-TS-cyclohexatriene-fo-2.10_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499284
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16
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: -466.157407174 Eh
Zero-point correction 0.243403 Eh
Thermal correction to Energy 0.255112 Eh
Thermal correction to Enthalpy 0.256056 Eh
Thermal correction to Gibbs Free Energy 0.203905 Eh
Sum of electronic and zero-point Energies -465.914004 Eh
Sum of electronic and thermal Energies -465.902295 Eh
Sum of electronic and thermal Enthalpies -465.901351 Eh
Sum of electronic and thermal Free Energies -465.953503 Eh

Spin

S^2

S**2 before annihilation = 0.5526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0186 -1.1762 -0.4597 1.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7481 -73.8369 -73.5121 -0.7906 0.7794 1.1575

JOB |

Energies

Energy Value Units
SCF Done: -466.157407174 Eh
Zero-point correction 0.243403 Eh
Thermal correction to Energy 0.255112 Eh
Thermal correction to Enthalpy 0.256056 Eh
Thermal correction to Gibbs Free Energy 0.203905 Eh
Sum of electronic and zero-point Energies -465.914004 Eh
Sum of electronic and thermal Energies -465.902295 Eh
Sum of electronic and thermal Enthalpies -465.901351 Eh
Sum of electronic and thermal Free Energies -465.953503 Eh

Spin

S^2

S**2 before annihilation = 0.5526

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0186 -1.1762 -0.4597 1.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7481 -73.8369 -73.5121 -0.7906 0.7794 1.1575

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