GENERAL INFO

Title: /Pathway_c4c5_nocat Int5A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C11H12BrO3
Calculation type: Geometry optimization Minimum
Method(s): WB97XD - 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: -3226.25086535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6836 -0.7067 -2.1292 8.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3766 -114.9639 -107.7858 -5.5800 10.4055 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -3226.25086535 Eh
Zero-point correction 0.211254 Eh
Thermal correction to Energy 0.224505 Eh
Thermal correction to Enthalpy 0.225449 Eh
Thermal correction to Gibbs Free Energy 0.169579 Eh
Sum of electronic and zero-point Energies -3226.039611 Eh
Sum of electronic and thermal Energies -3226.026361 Eh
Sum of electronic and thermal Enthalpies -3226.025417 Eh
Sum of electronic and thermal Free Energies -3226.081286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6836 -0.7067 -2.1292 8.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3766 -114.9639 -107.7858 -5.5799 10.4055 -0.0128

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