GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-br-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33523
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8Br
Calculation type: Geometry optimization TS
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -284.851887135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1532 0.8152 -0.0097 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1117 -65.4997 -67.6127 -9.0971 -0.3929 -0.9312

JOB |

Energies

Energy Value Units
SCF Done: -284.851887135 Eh
Zero-point correction 0.123120 Eh
Thermal correction to Energy 0.131989 Eh
Thermal correction to Enthalpy 0.132933 Eh
Thermal correction to Gibbs Free Energy 0.085897 Eh
Sum of electronic and zero-point Energies -284.728767 Eh
Sum of electronic and thermal Energies -284.719898 Eh
Sum of electronic and thermal Enthalpies -284.718954 Eh
Sum of electronic and thermal Free Energies -284.765990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1532 0.8152 -0.0097 6.2069

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1117 -65.4996 -67.6127 -9.0971 -0.3929 -0.9312

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