GENERAL INFO

Title: /Pathway_c4c5_nocat TS6A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C11H12BrO3
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -3226.22126574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0600 -2.9073 -2.0050 8.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3154 -116.6146 -111.8542 9.1630 -0.9015 -6.8724

JOB |

Energies

Energy Value Units
SCF Done: -3226.22126574 Eh
Zero-point correction 0.211409 Eh
Thermal correction to Energy 0.224652 Eh
Thermal correction to Enthalpy 0.225597 Eh
Thermal correction to Gibbs Free Energy 0.169843 Eh
Sum of electronic and zero-point Energies -3226.009857 Eh
Sum of electronic and thermal Energies -3225.996613 Eh
Sum of electronic and thermal Enthalpies -3225.995669 Eh
Sum of electronic and thermal Free Energies -3226.051423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0600 -2.9073 -2.0050 8.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3154 -116.6146 -111.8542 9.1630 -0.9015 -6.8724

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