GENERAL INFO

Title: C17
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67387
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H14Cl
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -963.739630195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 13.1240 0.7437 13.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8031 -35.1189 -82.2646 -9.8954 0.5134 0.5741

JOB |

Energies

Energy Value Units
SCF Done: -963.739630195 Eh
Zero-point correction 0.229640 Eh
Thermal correction to Energy 0.244262 Eh
Thermal correction to Enthalpy 0.245207 Eh
Thermal correction to Gibbs Free Energy 0.187004 Eh
Sum of electronic and zero-point Energies -963.509991 Eh
Sum of electronic and thermal Energies -963.495368 Eh
Sum of electronic and thermal Enthalpies -963.494424 Eh
Sum of electronic and thermal Free Energies -963.552626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 13.1240 0.7437 13.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8031 -35.1189 -82.2646 -9.8954 0.5134 0.5741

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