GENERAL INFO

Title: I9-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C7H5CuF3I2
Calculation type: Geometry optimization Minimum
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: -789.393375945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0930 -55.8193 -8.8000 58.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0515 -788.9668 -129.1760 -165.2889 -29.6187 -104.5254

JOB |

Energies

Energy Value Units
SCF Done: -789.393375945 Eh
Zero-point correction 0.103272 Eh
Thermal correction to Energy 0.120134 Eh
Thermal correction to Enthalpy 0.121157 Eh
Thermal correction to Gibbs Free Energy 0.050958 Eh
Sum of electronic and zero-point Energies -789.290104 Eh
Sum of electronic and thermal Energies -789.273242 Eh
Sum of electronic and thermal Enthalpies -789.272219 Eh
Sum of electronic and thermal Free Energies -789.342418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.0930 -55.8193 -8.8000 58.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0515 -788.9668 -129.1760 -165.2890 -29.6187 -104.5254

Report data Creative Commons License
This HTML file Creative Commons License