GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclohexatriene-incomplete/Opt E-TS-cyclohexatriene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499282
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H14
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: -426.895380930 Eh
Zero-point correction 0.215264 Eh
Thermal correction to Energy 0.225641 Eh
Thermal correction to Enthalpy 0.226585 Eh
Thermal correction to Gibbs Free Energy 0.178366 Eh
Sum of electronic and zero-point Energies -426.680117 Eh
Sum of electronic and thermal Energies -426.669740 Eh
Sum of electronic and thermal Enthalpies -426.668796 Eh
Sum of electronic and thermal Free Energies -426.717015 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8673 -2.6706 0.1648 3.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6997 -67.5081 -67.5531 0.4289 0.5720 0.3449

JOB |

Energies

Energy Value Units
SCF Done: -426.895380930 Eh
Zero-point correction 0.215264 Eh
Thermal correction to Energy 0.225641 Eh
Thermal correction to Enthalpy 0.226585 Eh
Thermal correction to Gibbs Free Energy 0.178366 Eh
Sum of electronic and zero-point Energies -426.680117 Eh
Sum of electronic and thermal Energies -426.669740 Eh
Sum of electronic and thermal Enthalpies -426.668796 Eh
Sum of electronic and thermal Free Energies -426.717015 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8673 -2.6706 0.1648 3.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6997 -67.5081 -67.5531 0.4289 0.5720 0.3449

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