GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/cyclic-allene-complete/Opt D-TS-BCB-allene-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499353
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C10H14
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: -388.878742825 Eh
Zero-point correction 0.209460 Eh
Thermal correction to Energy 0.219031 Eh
Thermal correction to Enthalpy 0.219976 Eh
Thermal correction to Gibbs Free Energy 0.174444 Eh
Sum of electronic and zero-point Energies -388.669283 Eh
Sum of electronic and thermal Energies -388.659711 Eh
Sum of electronic and thermal Enthalpies -388.658767 Eh
Sum of electronic and thermal Free Energies -388.704299 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0729 1.0132 -0.3142 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8008 -61.1297 -62.1415 2.5060 -2.4147 1.8692

JOB |

Energies

Energy Value Units
SCF Done: -388.878742825 Eh
Zero-point correction 0.209460 Eh
Thermal correction to Energy 0.219031 Eh
Thermal correction to Enthalpy 0.219976 Eh
Thermal correction to Gibbs Free Energy 0.174444 Eh
Sum of electronic and zero-point Energies -388.669283 Eh
Sum of electronic and thermal Energies -388.659711 Eh
Sum of electronic and thermal Enthalpies -388.658767 Eh
Sum of electronic and thermal Free Energies -388.704299 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0729 1.0132 -0.3142 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8008 -61.1297 -62.1415 2.5060 -2.4147 1.8692

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