GENERAL INFO

Title: /Pathway_c5c4_no_cat Int2B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36287
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: -3226.20773723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9056 -4.7053 1.5859 8.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9228 -116.6555 -104.6514 -3.9238 -4.4057 2.2102

JOB |

Energies

Energy Value Units
SCF Done: -3226.20773723 Eh
Zero-point correction 0.210212 Eh
Thermal correction to Energy 0.224374 Eh
Thermal correction to Enthalpy 0.225318 Eh
Thermal correction to Gibbs Free Energy 0.167682 Eh
Sum of electronic and zero-point Energies -3225.997525 Eh
Sum of electronic and thermal Energies -3225.983363 Eh
Sum of electronic and thermal Enthalpies -3225.982419 Eh
Sum of electronic and thermal Free Energies -3226.040055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9056 -4.7053 1.5859 8.5054

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9228 -116.6555 -104.6514 -3.9238 -4.4057 2.2102

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