GENERAL INFO

Title: TSA13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67186
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C26H27Br2
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 1 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: -1033.10168535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0393 5.4653 -3.5654 8.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5456 -151.2843 -153.7089 -4.5160 16.1650 -11.1029

JOB |

Energies

Energy Value Units
SCF Done: -1033.10168535 Eh
Zero-point correction 0.447982 Eh
Thermal correction to Energy 0.476769 Eh
Thermal correction to Enthalpy 0.477713 Eh
Thermal correction to Gibbs Free Energy 0.383596 Eh
Sum of electronic and zero-point Energies -1032.653703 Eh
Sum of electronic and thermal Energies -1032.624917 Eh
Sum of electronic and thermal Enthalpies -1032.623973 Eh
Sum of electronic and thermal Free Energies -1032.718090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0393 5.4653 -3.5654 8.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5456 -151.2843 -153.7088 -4.5161 16.1650 -11.1029

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