GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt I-TS-cyclohexadiene-O-2-fo-2.0_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499458
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H14O
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: -502.040553365 Eh
Zero-point correction 0.221137 Eh
Thermal correction to Energy 0.232169 Eh
Thermal correction to Enthalpy 0.233113 Eh
Thermal correction to Gibbs Free Energy 0.182193 Eh
Sum of electronic and zero-point Energies -501.819417 Eh
Sum of electronic and thermal Energies -501.808385 Eh
Sum of electronic and thermal Enthalpies -501.807441 Eh
Sum of electronic and thermal Free Energies -501.858360 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2445 0.6339 0.4573 1.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1572 -67.9468 -70.3116 -2.9710 2.6361 1.7955

JOB |

Energies

Energy Value Units
SCF Done: -502.040553365 Eh
Zero-point correction 0.221137 Eh
Thermal correction to Energy 0.232169 Eh
Thermal correction to Enthalpy 0.233113 Eh
Thermal correction to Gibbs Free Energy 0.182193 Eh
Sum of electronic and zero-point Energies -501.819417 Eh
Sum of electronic and thermal Energies -501.808385 Eh
Sum of electronic and thermal Enthalpies -501.807441 Eh
Sum of electronic and thermal Free Energies -501.858360 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2445 0.6339 0.4573 1.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1572 -67.9468 -70.3116 -2.9710 2.6361 1.7955

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