GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-O-2-complete/Opt L-TS-cyclohexadiene-O-2-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499461
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C13H18O
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: -580.593344983 Eh
Zero-point correction 0.278429 Eh
Thermal correction to Energy 0.291394 Eh
Thermal correction to Enthalpy 0.292339 Eh
Thermal correction to Gibbs Free Energy 0.238572 Eh
Sum of electronic and zero-point Energies -580.314916 Eh
Sum of electronic and thermal Energies -580.301951 Eh
Sum of electronic and thermal Enthalpies -580.301006 Eh
Sum of electronic and thermal Free Energies -580.354773 Eh

Spin

S^2

S**2 before annihilation = 0.2204

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0401 -0.3122 0.5308 3.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5009 -81.2304 -84.5587 -0.7857 2.6451 -1.0181

JOB |

Energies

Energy Value Units
SCF Done: -580.593344983 Eh
Zero-point correction 0.278429 Eh
Thermal correction to Energy 0.291394 Eh
Thermal correction to Enthalpy 0.292339 Eh
Thermal correction to Gibbs Free Energy 0.238572 Eh
Sum of electronic and zero-point Energies -580.314916 Eh
Sum of electronic and thermal Energies -580.301951 Eh
Sum of electronic and thermal Enthalpies -580.301006 Eh
Sum of electronic and thermal Free Energies -580.354773 Eh

Spin

S^2

S**2 before annihilation = 0.2204

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0401 -0.3122 0.5308 3.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5009 -81.2304 -84.5587 -0.7857 2.6451 -1.0181

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