GENERAL INFO

Title: A18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67426
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: -516.376525313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 -2.2679 -0.6699 2.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6913 -88.1183 -92.2995 3.5631 -4.7902 -0.3946

JOB |

Energies

Energy Value Units
SCF Done: -516.376525313 Eh
Zero-point correction 0.221180 Eh
Thermal correction to Energy 0.234085 Eh
Thermal correction to Enthalpy 0.235029 Eh
Thermal correction to Gibbs Free Energy 0.180195 Eh
Sum of electronic and zero-point Energies -516.155346 Eh
Sum of electronic and thermal Energies -516.142441 Eh
Sum of electronic and thermal Enthalpies -516.141497 Eh
Sum of electronic and thermal Free Energies -516.196331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9339 -2.2679 -0.6700 2.5425

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6913 -88.1183 -92.2995 3.5631 -4.7903 -0.3946

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