GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt A-TS-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499278
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H12
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: -311.485920196 Eh
Zero-point correction 0.170674 Eh
Thermal correction to Energy 0.180121 Eh
Thermal correction to Enthalpy 0.181065 Eh
Thermal correction to Gibbs Free Energy 0.136331 Eh
Sum of electronic and zero-point Energies -311.315246 Eh
Sum of electronic and thermal Energies -311.305799 Eh
Sum of electronic and thermal Enthalpies -311.304855 Eh
Sum of electronic and thermal Free Energies -311.349589 Eh

Spin

S^2

S**2 before annihilation = 0.8491

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3815 0.9592 0.2733 1.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0345 -50.0126 -51.6680 -0.1291 -0.3746 -0.1860

JOB |

Energies

Energy Value Units
SCF Done: -311.485920196 Eh
Zero-point correction 0.170674 Eh
Thermal correction to Energy 0.180121 Eh
Thermal correction to Enthalpy 0.181065 Eh
Thermal correction to Gibbs Free Energy 0.136331 Eh
Sum of electronic and zero-point Energies -311.315246 Eh
Sum of electronic and thermal Energies -311.305799 Eh
Sum of electronic and thermal Enthalpies -311.304855 Eh
Sum of electronic and thermal Free Energies -311.349589 Eh

Spin

S^2

S**2 before annihilation = 0.8491

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3815 0.9592 0.2733 1.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0345 -50.0126 -51.6680 -0.1291 -0.3746 -0.1860

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