GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt K-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499460
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: -541.324513217 Eh
Zero-point correction 0.250037 Eh
Thermal correction to Energy 0.261972 Eh
Thermal correction to Enthalpy 0.262917 Eh
Thermal correction to Gibbs Free Energy 0.211084 Eh
Sum of electronic and zero-point Energies -541.074477 Eh
Sum of electronic and thermal Energies -541.062541 Eh
Sum of electronic and thermal Enthalpies -541.061597 Eh
Sum of electronic and thermal Free Energies -541.113429 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5281 -0.2638 0.3240 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3833 -74.8914 -77.2284 -0.9177 4.4092 -1.5656

JOB |

Energies

Energy Value Units
SCF Done: -541.324513217 Eh
Zero-point correction 0.250037 Eh
Thermal correction to Energy 0.261972 Eh
Thermal correction to Enthalpy 0.262917 Eh
Thermal correction to Gibbs Free Energy 0.211084 Eh
Sum of electronic and zero-point Energies -541.074477 Eh
Sum of electronic and thermal Energies -541.062541 Eh
Sum of electronic and thermal Enthalpies -541.061597 Eh
Sum of electronic and thermal Free Energies -541.113429 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5281 -0.2638 0.3240 2.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3833 -74.8914 -77.2284 -0.9177 4.4092 -1.5656

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