GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt H-TS-cyclohexadiene-O-2-fo-2.1_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499457
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H12O
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: -462.750248036 Eh
Zero-point correction 0.190752 Eh
Thermal correction to Energy 0.201081 Eh
Thermal correction to Enthalpy 0.202025 Eh
Thermal correction to Gibbs Free Energy 0.152356 Eh
Sum of electronic and zero-point Energies -462.559496 Eh
Sum of electronic and thermal Energies -462.549167 Eh
Sum of electronic and thermal Enthalpies -462.548223 Eh
Sum of electronic and thermal Free Energies -462.597892 Eh

Spin

S^2

S**2 before annihilation = 0.1380

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 -0.3403 0.5572 1.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7798 -59.4899 -63.6546 -0.3958 2.5278 -0.9326

JOB |

Energies

Energy Value Units
SCF Done: -462.750248036 Eh
Zero-point correction 0.190752 Eh
Thermal correction to Energy 0.201081 Eh
Thermal correction to Enthalpy 0.202025 Eh
Thermal correction to Gibbs Free Energy 0.152356 Eh
Sum of electronic and zero-point Energies -462.559496 Eh
Sum of electronic and thermal Energies -462.549167 Eh
Sum of electronic and thermal Enthalpies -462.548223 Eh
Sum of electronic and thermal Free Energies -462.597892 Eh

Spin

S^2

S**2 before annihilation = 0.1380

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 -0.3403 0.5572 1.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7798 -59.4899 -63.6546 -0.3958 2.5278 -0.9326

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