GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt C-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C9H14O
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: -425.934209705 Eh
Zero-point correction 0.206902 Eh
Thermal correction to Energy 0.217335 Eh
Thermal correction to Enthalpy 0.218279 Eh
Thermal correction to Gibbs Free Energy 0.170197 Eh
Sum of electronic and zero-point Energies -425.727307 Eh
Sum of electronic and thermal Energies -425.716875 Eh
Sum of electronic and thermal Enthalpies -425.715931 Eh
Sum of electronic and thermal Free Energies -425.764013 Eh

Spin

S^2

S**2 before annihilation = 0.6884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 0.2676 0.6387 1.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4418 -58.1525 -61.6799 0.9602 2.5410 1.6265

JOB |

Energies

Energy Value Units
SCF Done: -425.934209705 Eh
Zero-point correction 0.206902 Eh
Thermal correction to Energy 0.217335 Eh
Thermal correction to Enthalpy 0.218279 Eh
Thermal correction to Gibbs Free Energy 0.170197 Eh
Sum of electronic and zero-point Energies -425.727307 Eh
Sum of electronic and thermal Energies -425.716875 Eh
Sum of electronic and thermal Enthalpies -425.715931 Eh
Sum of electronic and thermal Free Energies -425.764013 Eh

Spin

S^2

S**2 before annihilation = 0.6884

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 0.2676 0.6387 1.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4418 -58.1525 -61.6799 0.9602 2.5410 1.6265

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