GENERAL INFO

Title: I3-ionpair-Cu
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C5H12CuF3IN
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: -760.651402155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8683 -4.4180 0.1586 19.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7615 -220.1873 -86.7177 -217.2490 -35.7923 -6.1526

JOB |

Energies

Energy Value Units
SCF Done: -760.651402155 Eh
Zero-point correction 0.176860 Eh
Thermal correction to Energy 0.194255 Eh
Thermal correction to Enthalpy 0.195277 Eh
Thermal correction to Gibbs Free Energy 0.126391 Eh
Sum of electronic and zero-point Energies -760.474542 Eh
Sum of electronic and thermal Energies -760.457148 Eh
Sum of electronic and thermal Enthalpies -760.456125 Eh
Sum of electronic and thermal Free Energies -760.525011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8683 -4.4180 0.1586 19.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7615 -220.1873 -86.7178 -217.2490 -35.7923 -6.1527

Report data Creative Commons License
This HTML file Creative Commons License