GENERAL INFO

Title: /Hydrogen_substituent_(R=H) I3-H
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/5286
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 TS
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: -2194.48563438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9398 -0.6309 -6.0309 11.6435

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.4752 -326.2558 -369.2523 7.7965 -31.4222 8.3457

JOB |

Energies

Energy Value Units
SCF Done: -2194.48563438 Eh
Zero-point correction 0.353492 Eh
Thermal correction to Energy 0.401043 Eh
Thermal correction to Enthalpy 0.401987 Eh
Thermal correction to Gibbs Free Energy 0.259136 Eh
Sum of electronic and zero-point Energies -2194.132143 Eh
Sum of electronic and thermal Energies -2194.084592 Eh
Sum of electronic and thermal Enthalpies -2194.083648 Eh
Sum of electronic and thermal Free Energies -2194.226498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6952 -1.1856 -6.0306 12.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.5194 -329.2572 -368.6086 5.3234 -31.3686 7.6389

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