GENERAL INFO

Title: A19
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67424
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: -516.793502405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 -6.1374 0.5509 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5612 -53.2471 -84.8291 6.4146 -4.5771 2.1449

JOB |

Energies

Energy Value Units
SCF Done: -516.793502405 Eh
Zero-point correction 0.233602 Eh
Thermal correction to Energy 0.246914 Eh
Thermal correction to Enthalpy 0.247859 Eh
Thermal correction to Gibbs Free Energy 0.191144 Eh
Sum of electronic and zero-point Energies -516.559901 Eh
Sum of electronic and thermal Energies -516.546588 Eh
Sum of electronic and thermal Enthalpies -516.545644 Eh
Sum of electronic and thermal Free Energies -516.602358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 -6.1374 0.5509 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5612 -53.2470 -84.8291 6.4147 -4.5772 2.1449

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