GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt G-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499456
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: -503.270403556 Eh
Zero-point correction 0.243111 Eh
Thermal correction to Energy 0.254676 Eh
Thermal correction to Enthalpy 0.255620 Eh
Thermal correction to Gibbs Free Energy 0.204947 Eh
Sum of electronic and zero-point Energies -503.027292 Eh
Sum of electronic and thermal Energies -503.015728 Eh
Sum of electronic and thermal Enthalpies -503.014784 Eh
Sum of electronic and thermal Free Energies -503.065456 Eh

Spin

S^2

S**2 before annihilation = 0.5012

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0648 -0.1084 0.4210 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0748 -70.0254 -72.8331 -0.3343 3.1473 1.9915

JOB |

Energies

Energy Value Units
SCF Done: -503.270403556 Eh
Zero-point correction 0.243111 Eh
Thermal correction to Energy 0.254676 Eh
Thermal correction to Enthalpy 0.255620 Eh
Thermal correction to Gibbs Free Energy 0.204947 Eh
Sum of electronic and zero-point Energies -503.027292 Eh
Sum of electronic and thermal Energies -503.015728 Eh
Sum of electronic and thermal Enthalpies -503.014784 Eh
Sum of electronic and thermal Free Energies -503.065456 Eh

Spin

S^2

S**2 before annihilation = 0.5012

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0648 -0.1084 0.4210 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0748 -70.0254 -72.8331 -0.3343 3.1473 1.9915

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