GENERAL INFO

Title: /Methyl_substituent_(R=Me) TS9-Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C 25 H 16 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: -2233.84245870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2728 2.3205 5.5892 11.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.1901 -361.3495 -348.0872 10.4038 -30.1988 17.3433

JOB |

Energies

Energy Value Units
SCF Done: -2233.84245870 Eh
Zero-point correction 0.383377 Eh
Thermal correction to Energy 0.430964 Eh
Thermal correction to Enthalpy 0.431908 Eh
Thermal correction to Gibbs Free Energy 0.289979 Eh
Sum of electronic and zero-point Energies -2233.459082 Eh
Sum of electronic and thermal Energies -2233.411495 Eh
Sum of electronic and thermal Enthalpies -2233.410551 Eh
Sum of electronic and thermal Free Energies -2233.552480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1889 0.9699 3.9318 10.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.5904 -364.6427 -343.6313 15.0883 -22.3241 16.8315

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