GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I3-2-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5277
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 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: -2194.48044599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0468 -3.2997 4.0873 12.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7299 -371.8756 -351.0521 16.4083 -25.7604 -5.3655

JOB |

Energies

Energy Value Units
SCF Done: -2194.48044599 Eh
Zero-point correction 0.353984 Eh
Thermal correction to Energy 0.401133 Eh
Thermal correction to Enthalpy 0.402077 Eh
Thermal correction to Gibbs Free Energy 0.262074 Eh
Sum of electronic and zero-point Energies -2194.126462 Eh
Sum of electronic and thermal Energies -2194.079313 Eh
Sum of electronic and thermal Enthalpies -2194.078369 Eh
Sum of electronic and thermal Free Energies -2194.218372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0759 -3.2794 4.2398 12.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6477 -371.2389 -351.3297 16.2765 -26.2442 -4.9833

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