GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt F-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499455
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: -503.302034057 Eh
Zero-point correction 0.244013 Eh
Thermal correction to Energy 0.255477 Eh
Thermal correction to Enthalpy 0.256421 Eh
Thermal correction to Gibbs Free Energy 0.205792 Eh
Sum of electronic and zero-point Energies -503.058021 Eh
Sum of electronic and thermal Energies -503.046557 Eh
Sum of electronic and thermal Enthalpies -503.045613 Eh
Sum of electronic and thermal Free Energies -503.096242 Eh

Spin

S^2

S**2 before annihilation = 0.4249

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2566 -0.0860 0.3371 3.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0938 -70.7088 -71.8755 -0.0269 2.6185 -1.4645

JOB |

Energies

Energy Value Units
SCF Done: -503.302034057 Eh
Zero-point correction 0.244013 Eh
Thermal correction to Energy 0.255477 Eh
Thermal correction to Enthalpy 0.256421 Eh
Thermal correction to Gibbs Free Energy 0.205792 Eh
Sum of electronic and zero-point Energies -503.058021 Eh
Sum of electronic and thermal Energies -503.046557 Eh
Sum of electronic and thermal Enthalpies -503.045613 Eh
Sum of electronic and thermal Free Energies -503.096242 Eh

Spin

S^2

S**2 before annihilation = 0.4249

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2566 -0.0860 0.3371 3.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0938 -70.7088 -71.8755 -0.0269 2.6185 -1.4645

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