GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I9-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5276
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: -2194.49814213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1504 -6.2029 3.9582 7.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-338.8622 -296.6972 -365.9792 -23.4352 -39.1929 -7.6676

JOB |

Energies

Energy Value Units
SCF Done: -2194.49814213 Eh
Zero-point correction 0.355100 Eh
Thermal correction to Energy 0.402107 Eh
Thermal correction to Enthalpy 0.403051 Eh
Thermal correction to Gibbs Free Energy 0.262002 Eh
Sum of electronic and zero-point Energies -2194.143043 Eh
Sum of electronic and thermal Energies -2194.096035 Eh
Sum of electronic and thermal Enthalpies -2194.095091 Eh
Sum of electronic and thermal Free Energies -2194.236140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9860 -4.0813 6.6017 8.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-356.2348 -309.3618 -374.6652 -13.0616 -49.9479 -10.9174

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