GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/Opt H-TS-propellane-allene-fo-4_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499357
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H14
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: -426.903533857 Eh
Zero-point correction 0.214457 Eh
Thermal correction to Energy 0.225124 Eh
Thermal correction to Enthalpy 0.226068 Eh
Thermal correction to Gibbs Free Energy 0.175524 Eh
Sum of electronic and zero-point Energies -426.689077 Eh
Sum of electronic and thermal Energies -426.678410 Eh
Sum of electronic and thermal Enthalpies -426.677466 Eh
Sum of electronic and thermal Free Energies -426.728010 Eh

Spin

S^2

S**2 before annihilation = 0.2315

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6879 -0.1768 -0.0588 0.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2799 -63.7927 -65.3189 0.0281 0.2828 -1.3785

JOB |

Energies

Energy Value Units
SCF Done: -426.903533857 Eh
Zero-point correction 0.214457 Eh
Thermal correction to Energy 0.225124 Eh
Thermal correction to Enthalpy 0.226068 Eh
Thermal correction to Gibbs Free Energy 0.175524 Eh
Sum of electronic and zero-point Energies -426.689077 Eh
Sum of electronic and thermal Energies -426.678410 Eh
Sum of electronic and thermal Enthalpies -426.677466 Eh
Sum of electronic and thermal Free Energies -426.728010 Eh

Spin

S^2

S**2 before annihilation = 0.2315

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6879 -0.1768 -0.0588 0.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2799 -63.7927 -65.3189 0.0281 0.2828 -1.3785

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