GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cubene-complete/Opt B-TS-cubene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499405
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H12
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: -425.567230300 Eh
Zero-point correction 0.191305 Eh
Thermal correction to Energy 0.200067 Eh
Thermal correction to Enthalpy 0.201011 Eh
Thermal correction to Gibbs Free Energy 0.156717 Eh
Sum of electronic and zero-point Energies -425.375926 Eh
Sum of electronic and thermal Energies -425.367163 Eh
Sum of electronic and thermal Enthalpies -425.366219 Eh
Sum of electronic and thermal Free Energies -425.410514 Eh

Spin

S^2

S**2 before annihilation = 0.4401

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 -0.4734 1.5767 1.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3161 -64.9589 -66.7419 0.2694 0.1958 1.5515

JOB |

Energies

Energy Value Units
SCF Done: -425.567230300 Eh
Zero-point correction 0.191305 Eh
Thermal correction to Energy 0.200067 Eh
Thermal correction to Enthalpy 0.201011 Eh
Thermal correction to Gibbs Free Energy 0.156717 Eh
Sum of electronic and zero-point Energies -425.375926 Eh
Sum of electronic and thermal Energies -425.367163 Eh
Sum of electronic and thermal Enthalpies -425.366219 Eh
Sum of electronic and thermal Free Energies -425.410514 Eh

Spin

S^2

S**2 before annihilation = 0.4401

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2126 -0.4734 1.5767 1.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3161 -64.9589 -66.7419 0.2694 0.1958 1.5515

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