GENERAL INFO

Title: /Methyl_substituent_(R=Me) I5-Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5222
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 Minimum
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: -2233.80654139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.8214 -9.1198 3.4611 22.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0280 -370.1944 -365.7327 74.7743 -11.2998 -2.3402

JOB |

Energies

Energy Value Units
SCF Done: -2233.80654139 Eh
Zero-point correction 0.382420 Eh
Thermal correction to Energy 0.431322 Eh
Thermal correction to Enthalpy 0.432266 Eh
Thermal correction to Gibbs Free Energy 0.285631 Eh
Sum of electronic and zero-point Energies -2233.424121 Eh
Sum of electronic and thermal Energies -2233.375220 Eh
Sum of electronic and thermal Enthalpies -2233.374275 Eh
Sum of electronic and thermal Free Energies -2233.520910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-20.1255 -8.3330 3.8338 22.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0774 -369.7726 -364.4819 71.5045 -12.7938 1.9690

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