GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33524
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8I
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -283.065212561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8944 0.5710 0.0204 6.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3527 -71.7672 -73.0026 -10.2704 -0.0866 -0.8332

JOB |

Energies

Energy Value Units
SCF Done: -283.065212561 Eh
Zero-point correction 0.122958 Eh
Thermal correction to Energy 0.131827 Eh
Thermal correction to Enthalpy 0.132771 Eh
Thermal correction to Gibbs Free Energy 0.085292 Eh
Sum of electronic and zero-point Energies -282.942254 Eh
Sum of electronic and thermal Energies -282.933385 Eh
Sum of electronic and thermal Enthalpies -282.932441 Eh
Sum of electronic and thermal Free Energies -282.979921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8944 0.5710 0.0204 6.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3527 -71.7672 -73.0026 -10.2704 -0.0866 -0.8332

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