GENERAL INFO

Title: TS-I3-I7-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C7H5CuF3I2
Calculation type: Geometry optimization TS
Method(s): RM06
Temperature 323.000 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -789.337234136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3955 1.6668 -7.0725 8.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1172 -118.4523 -131.2261 -1.1378 10.2744 10.1056

JOB |

Energies

Energy Value Units
SCF Done: -789.337234136 Eh
Zero-point correction 0.100953 Eh
Thermal correction to Energy 0.117695 Eh
Thermal correction to Enthalpy 0.118718 Eh
Thermal correction to Gibbs Free Energy 0.048766 Eh
Sum of electronic and zero-point Energies -789.236281 Eh
Sum of electronic and thermal Energies -789.219539 Eh
Sum of electronic and thermal Enthalpies -789.218516 Eh
Sum of electronic and thermal Free Energies -789.288468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3955 1.6668 -7.0725 8.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1172 -118.4523 -131.2261 -1.1378 10.2744 10.1056

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