GENERAL INFO

Title: A12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67432
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H14Br
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: 1 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: -516.782475217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5216 -0.1226 1.2582 7.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1275 -68.2537 -83.2197 10.2717 -1.7396 1.8452

JOB |

Energies

Energy Value Units
SCF Done: -516.782475217 Eh
Zero-point correction 0.231434 Eh
Thermal correction to Energy 0.245072 Eh
Thermal correction to Enthalpy 0.246016 Eh
Thermal correction to Gibbs Free Energy 0.190112 Eh
Sum of electronic and zero-point Energies -516.551041 Eh
Sum of electronic and thermal Energies -516.537403 Eh
Sum of electronic and thermal Enthalpies -516.536459 Eh
Sum of electronic and thermal Free Energies -516.592363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5216 -0.1226 1.2582 7.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1275 -68.2536 -83.2197 10.2717 -1.7396 1.8452

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