GENERAL INFO

Title: I7-ionpair-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C4H12CuI2N
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: 0 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: -434.565963574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8850 11.6834 -14.1105 19.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3225 166.2329 -221.8641 -67.8947 -24.1842 -97.0672

JOB |

Energies

Energy Value Units
SCF Done: -434.565963574 Eh
Zero-point correction 0.164118 Eh
Thermal correction to Energy 0.178914 Eh
Thermal correction to Enthalpy 0.179937 Eh
Thermal correction to Gibbs Free Energy 0.114973 Eh
Sum of electronic and zero-point Energies -434.401845 Eh
Sum of electronic and thermal Energies -434.387049 Eh
Sum of electronic and thermal Enthalpies -434.386027 Eh
Sum of electronic and thermal Free Energies -434.450991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8850 11.6834 -14.1105 19.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3225 166.2329 -221.8641 -67.8947 -24.1842 -97.0672

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