GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt F-TS-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499191
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H16O
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: -503.307948934 Eh
Zero-point correction 0.244056 Eh
Thermal correction to Energy 0.255605 Eh
Thermal correction to Enthalpy 0.256550 Eh
Thermal correction to Gibbs Free Energy 0.205359 Eh
Sum of electronic and zero-point Energies -503.063893 Eh
Sum of electronic and thermal Energies -503.052344 Eh
Sum of electronic and thermal Enthalpies -503.051399 Eh
Sum of electronic and thermal Free Energies -503.102590 Eh

Spin

S^2

S**2 before annihilation = 0.7203

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 0.9134 -0.3638 1.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3566 -74.6510 -72.5346 3.5130 -1.4647 -0.3608

JOB |

Energies

Energy Value Units
SCF Done: -503.307948934 Eh
Zero-point correction 0.244056 Eh
Thermal correction to Energy 0.255605 Eh
Thermal correction to Enthalpy 0.256550 Eh
Thermal correction to Gibbs Free Energy 0.205359 Eh
Sum of electronic and zero-point Energies -503.063893 Eh
Sum of electronic and thermal Energies -503.052344 Eh
Sum of electronic and thermal Enthalpies -503.051399 Eh
Sum of electronic and thermal Free Energies -503.102590 Eh

Spin

S^2

S**2 before annihilation = 0.7203

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 0.9134 -0.3638 1.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3566 -74.6510 -72.5346 3.5130 -1.4647 -0.3608

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