GENERAL INFO

Title: A18b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67427
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H13Br
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -516.377626943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4553 -2.8007 -0.0014 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1185 -88.1467 -91.4316 1.9914 -3.5369 -0.4116

JOB |

Energies

Energy Value Units
SCF Done: -516.377626943 Eh
Zero-point correction 0.221253 Eh
Thermal correction to Energy 0.234151 Eh
Thermal correction to Enthalpy 0.235095 Eh
Thermal correction to Gibbs Free Energy 0.180298 Eh
Sum of electronic and zero-point Energies -516.156374 Eh
Sum of electronic and thermal Energies -516.143476 Eh
Sum of electronic and thermal Enthalpies -516.142532 Eh
Sum of electronic and thermal Free Energies -516.197329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4553 -2.8007 -0.0014 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1186 -88.1467 -91.4316 1.9914 -3.5369 -0.4116

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