GENERAL INFO

Title: ts_Cl_migration
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97542
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C10H12Cl
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -848.082647159 Eh
Zero-point correction 0.189495 Eh
Thermal correction to Energy 0.200283 Eh
Thermal correction to Enthalpy 0.201227 Eh
Thermal correction to Gibbs Free Energy 0.149647 Eh
Sum of electronic and zero-point Energies -847.893152 Eh
Sum of electronic and thermal Energies -847.882364 Eh
Sum of electronic and thermal Enthalpies -847.881420 Eh
Sum of electronic and thermal Free Energies -847.933001 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2600 3.7206 -0.7000 4.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2552 -64.2114 -71.4796 -7.4162 1.1397 1.0202

JOB |

Energies

Energy Value Units
SCF Done: -848.082647159 Eh
Zero-point correction 0.189495 Eh
Thermal correction to Energy 0.200283 Eh
Thermal correction to Enthalpy 0.201227 Eh
Thermal correction to Gibbs Free Energy 0.149647 Eh
Sum of electronic and zero-point Energies -847.893152 Eh
Sum of electronic and thermal Energies -847.882364 Eh
Sum of electronic and thermal Enthalpies -847.881420 Eh
Sum of electronic and thermal Free Energies -847.933001 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2600 3.7206 -0.7000 4.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2552 -64.2114 -71.4796 -7.4162 1.1397 1.0202

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