GENERAL INFO

Title: TSC12
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67154
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] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

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: -963.747985116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5064 -2.9249 -0.0911 2.9698

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4505 -58.5393 -80.7561 3.5669 -2.0373 -0.0974

JOB |

Energies

Energy Value Units
SCF Done: -963.745269190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8978 -5.3075 -0.4187 5.6522

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4715 -55.0601 -80.2387 1.4467 -1.0667 -1.8854

JOB |

Energies

Energy Value Units
SCF Done: -963.745269190 Eh
Zero-point correction 0.230241 Eh
Thermal correction to Energy 0.243960 Eh
Thermal correction to Enthalpy 0.244904 Eh
Thermal correction to Gibbs Free Energy 0.189157 Eh
Sum of electronic and zero-point Energies -963.515029 Eh
Sum of electronic and thermal Energies -963.501310 Eh
Sum of electronic and thermal Enthalpies -963.500365 Eh
Sum of electronic and thermal Free Energies -963.556112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8978 -5.3075 -0.4187 5.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4716 -55.0601 -80.2387 1.4467 -1.0667 -1.8854

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