GENERAL INFO

Title: C16
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67388
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H13Cl
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: 0 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: -963.336024626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6277 -1.5078 0.4864 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5078 -79.4446 -89.8899 -0.3714 -2.4093 -1.9691

JOB |

Energies

Energy Value Units
SCF Done: -963.336024626 Eh
Zero-point correction 0.219564 Eh
Thermal correction to Energy 0.233870 Eh
Thermal correction to Enthalpy 0.234814 Eh
Thermal correction to Gibbs Free Energy 0.176233 Eh
Sum of electronic and zero-point Energies -963.116461 Eh
Sum of electronic and thermal Energies -963.102155 Eh
Sum of electronic and thermal Enthalpies -963.101211 Eh
Sum of electronic and thermal Free Energies -963.159791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6277 -1.5078 0.4864 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5079 -79.4446 -89.8899 -0.3714 -2.4093 -1.9691

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