GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/Opt L-TS-allene_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499361
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C14H20
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: -544.746062823 Eh
Zero-point correction 0.302075 Eh
Thermal correction to Energy 0.315348 Eh
Thermal correction to Enthalpy 0.316292 Eh
Thermal correction to Gibbs Free Energy 0.262055 Eh
Sum of electronic and zero-point Energies -544.443988 Eh
Sum of electronic and thermal Energies -544.430715 Eh
Sum of electronic and thermal Enthalpies -544.429771 Eh
Sum of electronic and thermal Free Energies -544.484008 Eh

Spin

S^2

S**2 before annihilation = 0.3430

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8918 -0.1656 -0.0587 0.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4177 -85.6050 -86.4607 -0.4095 0.1206 -1.4100

JOB |

Energies

Energy Value Units
SCF Done: -544.746062823 Eh
Zero-point correction 0.302075 Eh
Thermal correction to Energy 0.315348 Eh
Thermal correction to Enthalpy 0.316292 Eh
Thermal correction to Gibbs Free Energy 0.262055 Eh
Sum of electronic and zero-point Energies -544.443988 Eh
Sum of electronic and thermal Energies -544.430715 Eh
Sum of electronic and thermal Enthalpies -544.429771 Eh
Sum of electronic and thermal Free Energies -544.484008 Eh

Spin

S^2

S**2 before annihilation = 0.3430

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8918 -0.1656 -0.0587 0.9089

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4177 -85.6050 -86.4607 -0.4095 0.1206 -1.4100

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