GENERAL INFO

Title: /Pathway_c5c4_no_cat Int3B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Villar-Yanez, Alba
Formula: C11H12BrO3
Calculation type: Geometry optimization Minimum
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: -3226.25144064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3209 4.7426 -3.2475 7.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3098 -128.4574 -106.7012 10.5580 -7.9273 7.7388

JOB |

Energies

Energy Value Units
SCF Done: -3226.25144064 Eh
Zero-point correction 0.212253 Eh
Thermal correction to Energy 0.225572 Eh
Thermal correction to Enthalpy 0.226517 Eh
Thermal correction to Gibbs Free Energy 0.171254 Eh
Sum of electronic and zero-point Energies -3226.039188 Eh
Sum of electronic and thermal Energies -3226.025868 Eh
Sum of electronic and thermal Enthalpies -3226.024924 Eh
Sum of electronic and thermal Free Energies -3226.080187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3209 4.7426 -3.2475 7.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3098 -128.4574 -106.7012 10.5580 -7.9273 7.7388

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