GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt B-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499451
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H12O
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: -386.673735216 Eh
Zero-point correction 0.177820 Eh
Thermal correction to Energy 0.187325 Eh
Thermal correction to Enthalpy 0.188269 Eh
Thermal correction to Gibbs Free Energy 0.142595 Eh
Sum of electronic and zero-point Energies -386.495915 Eh
Sum of electronic and thermal Energies -386.486410 Eh
Sum of electronic and thermal Enthalpies -386.485466 Eh
Sum of electronic and thermal Free Energies -386.531140 Eh

Spin

S^2

S**2 before annihilation = 0.5300

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2400 0.1015 0.6459 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4723 -51.8956 -54.8901 -0.1597 2.0025 0.9555

JOB |

Energies

Energy Value Units
SCF Done: -386.673735216 Eh
Zero-point correction 0.177820 Eh
Thermal correction to Energy 0.187325 Eh
Thermal correction to Enthalpy 0.188269 Eh
Thermal correction to Gibbs Free Energy 0.142595 Eh
Sum of electronic and zero-point Energies -386.495915 Eh
Sum of electronic and thermal Energies -386.486410 Eh
Sum of electronic and thermal Enthalpies -386.485466 Eh
Sum of electronic and thermal Free Energies -386.531140 Eh

Spin

S^2

S**2 before annihilation = 0.5300

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2400 0.1015 0.6459 2.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4723 -51.8956 -54.8901 -0.1597 2.0025 0.9555

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