GENERAL INFO

Title: A11
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67433
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: -516.728269824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8834 2.8120 1.2393 5.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1354 -62.3517 -82.8007 5.9158 0.0429 -6.2124

JOB |

Energies

Energy Value Units
SCF Done: -516.728269824 Eh
Zero-point correction 0.230569 Eh
Thermal correction to Energy 0.245202 Eh
Thermal correction to Enthalpy 0.246146 Eh
Thermal correction to Gibbs Free Energy 0.186389 Eh
Sum of electronic and zero-point Energies -516.497700 Eh
Sum of electronic and thermal Energies -516.483068 Eh
Sum of electronic and thermal Enthalpies -516.482124 Eh
Sum of electronic and thermal Free Energies -516.541881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8834 2.8120 1.2393 5.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1355 -62.3517 -82.8007 5.9158 0.0429 -6.2124

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