GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I5-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5294
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: -2194.48386748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9512 -10.6253 5.9199 19.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6308 -349.6523 -368.1195 74.0035 -26.5033 3.5563

JOB |

Energies

Energy Value Units
SCF Done: -2194.48386748 Eh
Zero-point correction 0.354495 Eh
Thermal correction to Energy 0.401539 Eh
Thermal correction to Enthalpy 0.402483 Eh
Thermal correction to Gibbs Free Energy 0.261875 Eh
Sum of electronic and zero-point Energies -2194.129372 Eh
Sum of electronic and thermal Energies -2194.082328 Eh
Sum of electronic and thermal Enthalpies -2194.081384 Eh
Sum of electronic and thermal Free Energies -2194.221992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2380 -10.2088 6.3231 19.4009

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4721 -350.5783 -368.5717 72.3917 -28.1490 4.3191

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