GENERAL INFO

Title: C12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67391
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: -963.803942277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4959 -0.2564 1.2974 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1651 -67.3220 -80.3135 10.4410 -1.7063 1.8258

JOB |

Energies

Energy Value Units
SCF Done: -963.803942277 Eh
Zero-point correction 0.232198 Eh
Thermal correction to Energy 0.245557 Eh
Thermal correction to Enthalpy 0.246502 Eh
Thermal correction to Gibbs Free Energy 0.191918 Eh
Sum of electronic and zero-point Energies -963.571745 Eh
Sum of electronic and thermal Energies -963.558385 Eh
Sum of electronic and thermal Enthalpies -963.557441 Eh
Sum of electronic and thermal Free Energies -963.612024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4959 -0.2564 1.2974 7.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1651 -67.3221 -80.3135 10.4410 -1.7063 1.8258

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