GENERAL INFO

Title: C19b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67384
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H14Cl
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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: -963.811976481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 -7.9801 0.7007 8.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8921 -49.3848 -82.6180 7.7567 -5.2594 4.8337

JOB |

Energies

Energy Value Units
SCF Done: -963.811976481 Eh
Zero-point correction 0.234837 Eh
Thermal correction to Energy 0.247708 Eh
Thermal correction to Enthalpy 0.248652 Eh
Thermal correction to Gibbs Free Energy 0.194597 Eh
Sum of electronic and zero-point Energies -963.577140 Eh
Sum of electronic and thermal Energies -963.564268 Eh
Sum of electronic and thermal Enthalpies -963.563324 Eh
Sum of electronic and thermal Free Energies -963.617379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 -7.9801 0.7007 8.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8921 -49.3849 -82.6180 7.7567 -5.2594 4.8337

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