GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt L-TS-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499197
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18O
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: -580.599188716 Eh
Zero-point correction 0.278456 Eh
Thermal correction to Energy 0.291418 Eh
Thermal correction to Enthalpy 0.292363 Eh
Thermal correction to Gibbs Free Energy 0.238598 Eh
Sum of electronic and zero-point Energies -580.320733 Eh
Sum of electronic and thermal Energies -580.307770 Eh
Sum of electronic and thermal Enthalpies -580.306826 Eh
Sum of electronic and thermal Free Energies -580.360591 Eh

Spin

S^2

S**2 before annihilation = 0.4733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 0.8715 0.2094 0.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0431 -85.3414 -85.0216 4.6218 0.2736 -1.5740

JOB |

Energies

Energy Value Units
SCF Done: -580.599188716 Eh
Zero-point correction 0.278456 Eh
Thermal correction to Energy 0.291418 Eh
Thermal correction to Enthalpy 0.292363 Eh
Thermal correction to Gibbs Free Energy 0.238598 Eh
Sum of electronic and zero-point Energies -580.320733 Eh
Sum of electronic and thermal Energies -580.307770 Eh
Sum of electronic and thermal Enthalpies -580.306826 Eh
Sum of electronic and thermal Free Energies -580.360591 Eh

Spin

S^2

S**2 before annihilation = 0.4733

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3526 0.8715 0.2094 0.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0431 -85.3414 -85.0216 4.6218 0.2736 -1.5740

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