GENERAL INFO

Title: /Pathway_c5c4_no_cat Int1A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/36288
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: -3226.23156897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0278 6.8240 -2.1427 8.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5459 -123.9708 -102.3823 8.5082 -5.0671 1.0115

JOB |

Energies

Energy Value Units
SCF Done: -3226.23156897 Eh
Zero-point correction 0.211410 Eh
Thermal correction to Energy 0.224924 Eh
Thermal correction to Enthalpy 0.225868 Eh
Thermal correction to Gibbs Free Energy 0.169882 Eh
Sum of electronic and zero-point Energies -3226.020158 Eh
Sum of electronic and thermal Energies -3226.006645 Eh
Sum of electronic and thermal Enthalpies -3226.005701 Eh
Sum of electronic and thermal Free Energies -3226.061687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0278 6.8240 -2.1427 8.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5459 -123.9709 -102.3823 8.5083 -5.0671 1.0115

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