GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt E-TS-housan-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499190
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H14O
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: -464.013030519 Eh
Zero-point correction 0.214669 Eh
Thermal correction to Energy 0.225230 Eh
Thermal correction to Enthalpy 0.226174 Eh
Thermal correction to Gibbs Free Energy 0.177502 Eh
Sum of electronic and zero-point Energies -463.798361 Eh
Sum of electronic and thermal Energies -463.787801 Eh
Sum of electronic and thermal Enthalpies -463.786857 Eh
Sum of electronic and thermal Free Energies -463.835529 Eh

Spin

S^2

S**2 before annihilation = 0.4202

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 0.2258 0.5517 0.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9912 -65.0446 -68.3126 4.8565 3.4596 -0.5266

JOB |

Energies

Energy Value Units
SCF Done: -464.013030519 Eh
Zero-point correction 0.214669 Eh
Thermal correction to Energy 0.225230 Eh
Thermal correction to Enthalpy 0.226174 Eh
Thermal correction to Gibbs Free Energy 0.177502 Eh
Sum of electronic and zero-point Energies -463.798361 Eh
Sum of electronic and thermal Energies -463.787801 Eh
Sum of electronic and thermal Enthalpies -463.786857 Eh
Sum of electronic and thermal Free Energies -463.835529 Eh

Spin

S^2

S**2 before annihilation = 0.4202

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3208 0.2258 0.5517 0.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9912 -65.0446 -68.3126 4.8565 3.4596 -0.5266

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