GENERAL INFO

Title: C19
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67383
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: -963.811379049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5756 -8.3243 -0.0853 8.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1397 -53.6407 -82.3215 7.3287 -5.4880 2.2164

JOB |

Energies

Energy Value Units
SCF Done: -963.811379049 Eh
Zero-point correction 0.233699 Eh
Thermal correction to Energy 0.246753 Eh
Thermal correction to Enthalpy 0.247697 Eh
Thermal correction to Gibbs Free Energy 0.193231 Eh
Sum of electronic and zero-point Energies -963.577680 Eh
Sum of electronic and thermal Energies -963.564626 Eh
Sum of electronic and thermal Enthalpies -963.563682 Eh
Sum of electronic and thermal Free Energies -963.618148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5756 -8.3243 -0.0853 8.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1397 -53.6407 -82.3215 7.3287 -5.4880 2.2164

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