GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt E-TS-housan-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499454
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H14O
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: -464.005971467 Eh
Zero-point correction 0.214104 Eh
Thermal correction to Energy 0.224785 Eh
Thermal correction to Enthalpy 0.225729 Eh
Thermal correction to Gibbs Free Energy 0.176685 Eh
Sum of electronic and zero-point Energies -463.791868 Eh
Sum of electronic and thermal Energies -463.781186 Eh
Sum of electronic and thermal Enthalpies -463.780242 Eh
Sum of electronic and thermal Free Energies -463.829287 Eh

Spin

S^2

S**2 before annihilation = 0.2663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8675 0.4624 0.0996 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6297 -63.0751 -66.0652 -1.1148 -3.4925 0.6842

JOB |

Energies

Energy Value Units
SCF Done: -464.005971467 Eh
Zero-point correction 0.214104 Eh
Thermal correction to Energy 0.224785 Eh
Thermal correction to Enthalpy 0.225729 Eh
Thermal correction to Gibbs Free Energy 0.176685 Eh
Sum of electronic and zero-point Energies -463.791868 Eh
Sum of electronic and thermal Energies -463.781186 Eh
Sum of electronic and thermal Enthalpies -463.780242 Eh
Sum of electronic and thermal Free Energies -463.829287 Eh

Spin

S^2

S**2 before annihilation = 0.2663

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8675 0.4624 0.0996 2.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6297 -63.0751 -66.0652 -1.1148 -3.4925 0.6842

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