GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt K-TS-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499196
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16O
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: -541.329029702 Eh
Zero-point correction 0.250615 Eh
Thermal correction to Energy 0.262379 Eh
Thermal correction to Enthalpy 0.263323 Eh
Thermal correction to Gibbs Free Energy 0.212081 Eh
Sum of electronic and zero-point Energies -541.078414 Eh
Sum of electronic and thermal Energies -541.066651 Eh
Sum of electronic and thermal Enthalpies -541.065707 Eh
Sum of electronic and thermal Free Energies -541.116948 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 0.8399 0.1908 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8758 -79.2849 -78.1156 4.1110 2.6931 -1.3936

JOB |

Energies

Energy Value Units
SCF Done: -541.329029702 Eh
Zero-point correction 0.250615 Eh
Thermal correction to Energy 0.262379 Eh
Thermal correction to Enthalpy 0.263323 Eh
Thermal correction to Gibbs Free Energy 0.212081 Eh
Sum of electronic and zero-point Energies -541.078414 Eh
Sum of electronic and thermal Energies -541.066651 Eh
Sum of electronic and thermal Enthalpies -541.065707 Eh
Sum of electronic and thermal Free Energies -541.116948 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1832 0.8399 0.1908 0.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8758 -79.2849 -78.1156 4.1110 2.6931 -1.3936

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