GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I2-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5280
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

Full point group
Full point group C1 NOp 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: -2194.49337919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3335 -10.5551 9.8411 14.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5226 -307.9319 -386.7020 -15.2840 -17.4374 -7.4986

JOB |

Energies

Energy Value Units
SCF Done: -2194.49337919 Eh
Zero-point correction 0.354410 Eh
Thermal correction to Energy 0.401760 Eh
Thermal correction to Enthalpy 0.402704 Eh
Thermal correction to Gibbs Free Energy 0.261606 Eh
Sum of electronic and zero-point Energies -2194.138970 Eh
Sum of electronic and thermal Energies -2194.091620 Eh
Sum of electronic and thermal Enthalpies -2194.090676 Eh
Sum of electronic and thermal Free Energies -2194.231773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5234 -8.8627 9.1370 13.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-325.8808 -319.7990 -386.3258 -22.0166 -17.1369 -9.2676

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