GENERAL INFO

Title: C18
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67385
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: -963.398286651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8594 -2.3200 -0.6664 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6411 -86.6879 -89.4560 3.4696 -4.7883 -0.3210

JOB |

Energies

Energy Value Units
SCF Done: -963.398286651 Eh
Zero-point correction 0.221899 Eh
Thermal correction to Energy 0.234557 Eh
Thermal correction to Enthalpy 0.235501 Eh
Thermal correction to Gibbs Free Energy 0.182037 Eh
Sum of electronic and zero-point Energies -963.176388 Eh
Sum of electronic and thermal Energies -963.163730 Eh
Sum of electronic and thermal Enthalpies -963.162785 Eh
Sum of electronic and thermal Free Energies -963.216249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8594 -2.3200 -0.6664 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6411 -86.6879 -89.4560 3.4696 -4.7883 -0.3210

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