GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/Opt E-TS-housan-allene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499354
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C11H16
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: -428.159138009 Eh
Zero-point correction 0.237625 Eh
Thermal correction to Energy 0.248660 Eh
Thermal correction to Enthalpy 0.249604 Eh
Thermal correction to Gibbs Free Energy 0.199850 Eh
Sum of electronic and zero-point Energies -427.921513 Eh
Sum of electronic and thermal Energies -427.910478 Eh
Sum of electronic and thermal Enthalpies -427.909534 Eh
Sum of electronic and thermal Free Energies -427.959288 Eh

Spin

S^2

S**2 before annihilation = 0.3934

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 0.0942 -0.2952 0.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2959 -67.5405 -67.7608 -0.3312 -1.9279 1.0386

JOB |

Energies

Energy Value Units
SCF Done: -428.159138009 Eh
Zero-point correction 0.237625 Eh
Thermal correction to Energy 0.248660 Eh
Thermal correction to Enthalpy 0.249604 Eh
Thermal correction to Gibbs Free Energy 0.199850 Eh
Sum of electronic and zero-point Energies -427.921513 Eh
Sum of electronic and thermal Energies -427.910478 Eh
Sum of electronic and thermal Enthalpies -427.909534 Eh
Sum of electronic and thermal Free Energies -427.959288 Eh

Spin

S^2

S**2 before annihilation = 0.3934

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6619 0.0942 -0.2952 0.7308

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2959 -67.5406 -67.7608 -0.3312 -1.9279 1.0386

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