GENERAL INFO

Title: /Hydrogen_substituent_(R=H) TS3-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C 24 H 14 B 1 Br 9 Cu 1 N 7 O 2 S 1
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: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2194.47820123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0093 -7.1730 5.9713 13.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.8133 -362.7829 -350.3931 36.1787 -30.6779 -10.1246

JOB |

Energies

Energy Value Units
SCF Done: -2194.47820123 Eh
Zero-point correction 0.353326 Eh
Thermal correction to Energy 0.400176 Eh
Thermal correction to Enthalpy 0.401121 Eh
Thermal correction to Gibbs Free Energy 0.261174 Eh
Sum of electronic and zero-point Energies -2194.124876 Eh
Sum of electronic and thermal Energies -2194.078025 Eh
Sum of electronic and thermal Enthalpies -2194.077081 Eh
Sum of electronic and thermal Free Energies -2194.217028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2789 -6.3628 5.6947 13.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9995 -363.8515 -350.8538 31.7866 -29.3657 -8.7512

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