GENERAL INFO

Title: A17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67428
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: -516.720817530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6039 12.9462 0.7076 12.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4381 -38.3182 -85.1241 -9.2910 0.4554 0.5182

JOB |

Energies

Energy Value Units
SCF Done: -516.720817530 Eh
Zero-point correction 0.228925 Eh
Thermal correction to Energy 0.243812 Eh
Thermal correction to Enthalpy 0.244757 Eh
Thermal correction to Gibbs Free Energy 0.184914 Eh
Sum of electronic and zero-point Energies -516.491892 Eh
Sum of electronic and thermal Energies -516.477005 Eh
Sum of electronic and thermal Enthalpies -516.476061 Eh
Sum of electronic and thermal Free Energies -516.535903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6039 12.9462 0.7076 12.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4381 -38.3182 -85.1241 -9.2909 0.4554 0.5182

Report data Creative Commons License
This HTML file Creative Commons License