GENERAL INFO

Title: A20
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67422
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: -516.741299612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 2.4140 -0.3567 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3014 -62.9960 -83.5800 -0.2116 -2.2072 -1.3204

JOB |

Energies

Energy Value Units
SCF Done: -516.741299612 Eh
Zero-point correction 0.231647 Eh
Thermal correction to Energy 0.245030 Eh
Thermal correction to Enthalpy 0.245974 Eh
Thermal correction to Gibbs Free Energy 0.190391 Eh
Sum of electronic and zero-point Energies -516.509652 Eh
Sum of electronic and thermal Energies -516.496269 Eh
Sum of electronic and thermal Enthalpies -516.495325 Eh
Sum of electronic and thermal Free Energies -516.550909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 2.4140 -0.3567 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3014 -62.9960 -83.5800 -0.2115 -2.2072 -1.3204

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