GENERAL INFO

Title: /Pathway_c4c5_nocat Int2A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36220
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: -3226.23377729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9152 4.2082 -2.5688 6.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7065 -118.6537 -105.3525 7.3350 -3.8805 -0.5111

JOB |

Energies

Energy Value Units
SCF Done: -3226.23377729 Eh
Zero-point correction 0.211791 Eh
Thermal correction to Energy 0.225394 Eh
Thermal correction to Enthalpy 0.226338 Eh
Thermal correction to Gibbs Free Energy 0.169932 Eh
Sum of electronic and zero-point Energies -3226.021986 Eh
Sum of electronic and thermal Energies -3226.008384 Eh
Sum of electronic and thermal Enthalpies -3226.007439 Eh
Sum of electronic and thermal Free Energies -3226.063845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9152 4.2082 -2.5688 6.9619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7065 -118.6537 -105.3525 7.3350 -3.8805 -0.5111

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