GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/ABO-complete/Opt H-TS-propellane-ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499481
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C12H16
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: -466.178493930 Eh
Zero-point correction 0.245207 Eh
Thermal correction to Energy 0.255726 Eh
Thermal correction to Enthalpy 0.256670 Eh
Thermal correction to Gibbs Free Energy 0.207404 Eh
Sum of electronic and zero-point Energies -465.933287 Eh
Sum of electronic and thermal Energies -465.922768 Eh
Sum of electronic and thermal Enthalpies -465.921824 Eh
Sum of electronic and thermal Free Energies -465.971090 Eh

Spin

S^2

S**2 before annihilation = 0.3760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8683 0.6128 -0.1148 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0004 -72.5269 -70.9060 -0.2149 0.6978 0.5401

JOB |

Energies

Energy Value Units
SCF Done: -466.178493930 Eh
Zero-point correction 0.245207 Eh
Thermal correction to Energy 0.255726 Eh
Thermal correction to Enthalpy 0.256670 Eh
Thermal correction to Gibbs Free Energy 0.207404 Eh
Sum of electronic and zero-point Energies -465.933287 Eh
Sum of electronic and thermal Energies -465.922768 Eh
Sum of electronic and thermal Enthalpies -465.921824 Eh
Sum of electronic and thermal Free Energies -465.971090 Eh

Spin

S^2

S**2 before annihilation = 0.3760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8683 0.6128 -0.1148 1.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0004 -72.5269 -70.9060 -0.2149 0.6978 0.5401

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