GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I4-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5292
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: -2194.48120589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9492 -10.0688 8.5273 15.9431

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.7425 -351.8347 -352.6464 47.7404 -39.9292 -12.0455

JOB |

Energies

Energy Value Units
SCF Done: -2194.48120589 Eh
Zero-point correction 0.354294 Eh
Thermal correction to Energy 0.401647 Eh
Thermal correction to Enthalpy 0.402591 Eh
Thermal correction to Gibbs Free Energy 0.260411 Eh
Sum of electronic and zero-point Energies -2194.126912 Eh
Sum of electronic and thermal Energies -2194.079559 Eh
Sum of electronic and thermal Enthalpies -2194.078615 Eh
Sum of electronic and thermal Free Energies -2194.220795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1316 -11.2983 9.9529 17.1124

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.9730 -335.2799 -359.2207 51.1028 -45.1829 -9.3850

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