GENERAL INFO

Title: C18b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67386
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: -963.399474716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 -2.8559 0.0012 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0335 -86.7177 -88.6202 1.8305 -3.4715 -0.2652

JOB |

Energies

Energy Value Units
SCF Done: -963.399474716 Eh
Zero-point correction 0.221957 Eh
Thermal correction to Energy 0.234624 Eh
Thermal correction to Enthalpy 0.235568 Eh
Thermal correction to Gibbs Free Energy 0.182020 Eh
Sum of electronic and zero-point Energies -963.177517 Eh
Sum of electronic and thermal Energies -963.164851 Eh
Sum of electronic and thermal Enthalpies -963.163906 Eh
Sum of electronic and thermal Free Energies -963.217455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3621 -2.8559 0.0012 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0335 -86.7177 -88.6202 1.8305 -3.4715 -0.2652

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