GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt A-TS-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499186
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H12O
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: -348.611701324 Eh
Zero-point correction 0.170153 Eh
Thermal correction to Energy 0.179798 Eh
Thermal correction to Enthalpy 0.180742 Eh
Thermal correction to Gibbs Free Energy 0.135050 Eh
Sum of electronic and zero-point Energies -348.441549 Eh
Sum of electronic and thermal Energies -348.431903 Eh
Sum of electronic and thermal Enthalpies -348.430959 Eh
Sum of electronic and thermal Free Energies -348.476651 Eh

Spin

S^2

S**2 before annihilation = 0.9883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 0.8560 0.1652 0.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2949 -49.9975 -50.9168 -3.4850 -0.7004 0.4764

JOB |

Energies

Energy Value Units
SCF Done: -348.611701324 Eh
Zero-point correction 0.170153 Eh
Thermal correction to Energy 0.179798 Eh
Thermal correction to Enthalpy 0.180742 Eh
Thermal correction to Gibbs Free Energy 0.135050 Eh
Sum of electronic and zero-point Energies -348.441549 Eh
Sum of electronic and thermal Energies -348.431903 Eh
Sum of electronic and thermal Enthalpies -348.430959 Eh
Sum of electronic and thermal Free Energies -348.476651 Eh

Spin

S^2

S**2 before annihilation = 0.9883

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 0.8560 0.1652 0.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2949 -49.9975 -50.9168 -3.4850 -0.7004 0.4764

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