GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I11-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5282
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: -2194.52668736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3590 4.0290 5.4801 11.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0667 -335.1877 -367.4832 -14.0181 -22.3404 10.8709

JOB |

Energies

Energy Value Units
SCF Done: -2194.52668736 Eh
Zero-point correction 0.356416 Eh
Thermal correction to Energy 0.401946 Eh
Thermal correction to Enthalpy 0.402890 Eh
Thermal correction to Gibbs Free Energy 0.266542 Eh
Sum of electronic and zero-point Energies -2194.170271 Eh
Sum of electronic and thermal Energies -2194.124741 Eh
Sum of electronic and thermal Enthalpies -2194.123797 Eh
Sum of electronic and thermal Free Energies -2194.260146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3591 4.0298 5.4810 11.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0643 -335.1836 -367.4840 -14.0290 -22.3430 10.8711

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