GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-1-complete/Opt H-TS-cyclohexadiene-O-1-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499193
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: -462.755641506 Eh
Zero-point correction 0.191504 Eh
Thermal correction to Energy 0.201627 Eh
Thermal correction to Enthalpy 0.202571 Eh
Thermal correction to Gibbs Free Energy 0.153694 Eh
Sum of electronic and zero-point Energies -462.564138 Eh
Sum of electronic and thermal Energies -462.554015 Eh
Sum of electronic and thermal Enthalpies -462.553071 Eh
Sum of electronic and thermal Free Energies -462.601947 Eh

Spin

S^2

S**2 before annihilation = 0.3064

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2115 0.7845 0.3423 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6146 -63.7094 -64.3040 3.9987 2.4404 -1.2506

JOB |

Energies

Energy Value Units
SCF Done: -462.755641506 Eh
Zero-point correction 0.191504 Eh
Thermal correction to Energy 0.201627 Eh
Thermal correction to Enthalpy 0.202571 Eh
Thermal correction to Gibbs Free Energy 0.153694 Eh
Sum of electronic and zero-point Energies -462.564138 Eh
Sum of electronic and thermal Energies -462.554015 Eh
Sum of electronic and thermal Enthalpies -462.553071 Eh
Sum of electronic and thermal Free Energies -462.601947 Eh

Spin

S^2

S**2 before annihilation = 0.3064

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2115 0.7845 0.3423 1.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6146 -63.7094 -64.3040 3.9987 2.4404 -1.2506

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