GENERAL INFO

Title: A19b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67425
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: -516.794341902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 -7.3279 0.3831 7.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1147 -52.4276 -84.4255 6.6849 -4.1571 3.6340

JOB |

Energies

Energy Value Units
SCF Done: -516.794341902 Eh
Zero-point correction 0.234096 Eh
Thermal correction to Energy 0.247196 Eh
Thermal correction to Enthalpy 0.248140 Eh
Thermal correction to Gibbs Free Energy 0.192524 Eh
Sum of electronic and zero-point Energies -516.560246 Eh
Sum of electronic and thermal Energies -516.547146 Eh
Sum of electronic and thermal Enthalpies -516.546202 Eh
Sum of electronic and thermal Free Energies -516.601817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1675 -7.3280 0.3831 7.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1147 -52.4275 -84.4255 6.6849 -4.1571 3.6340

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