GENERAL INFO

Title: I3-Au
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: CF3AuI
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: -484.916873065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6548 -57.2523 -9.4714 60.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6569 -784.3373 -89.8980 -221.1889 -36.7335 -114.3513

JOB |

Energies

Energy Value Units
SCF Done: -484.916873065 Eh
Zero-point correction 0.013134 Eh
Thermal correction to Energy 0.021263 Eh
Thermal correction to Enthalpy 0.022286 Eh
Thermal correction to Gibbs Free Energy -0.026714 Eh
Sum of electronic and zero-point Energies -484.903739 Eh
Sum of electronic and thermal Energies -484.895610 Eh
Sum of electronic and thermal Enthalpies -484.894587 Eh
Sum of electronic and thermal Free Energies -484.943588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.6548 -57.2523 -9.4714 60.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6569 -784.3373 -89.8980 -221.1889 -36.7335 -114.3513

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