GENERAL INFO

Title: /Hydrogen_substituent_(R=H) 3I1-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5291
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): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -2194.48580334 Eh

Spin

S^2

S**2 before annihilation = 2.0551

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6709 -6.0838 -3.6698 7.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2777 -355.3511 -370.0976 3.2105 -10.2336 -11.8427

JOB |

Energies

Energy Value Units
SCF Done: -2194.48580334 Eh
Zero-point correction 0.353651 Eh
Thermal correction to Energy 0.400754 Eh
Thermal correction to Enthalpy 0.401698 Eh
Thermal correction to Gibbs Free Energy 0.261002 Eh
Sum of electronic and zero-point Energies -2194.132153 Eh
Sum of electronic and thermal Energies -2194.085050 Eh
Sum of electronic and thermal Enthalpies -2194.084106 Eh
Sum of electronic and thermal Free Energies -2194.224801 Eh

Spin

S^2

S**2 before annihilation = 2.0551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7899 -6.1195 -3.6071 8.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.7771 -354.9964 -370.3098 3.2250 -10.1874 -11.9991

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