GENERAL INFO

Title: I4-Au
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C4H7F3AuNO
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: -721.704192298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1604 14.5342 1.1708 15.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4026 288.5760 -71.7318 -14.6053 -6.7670 41.3820

JOB |

Energies

Energy Value Units
SCF Done: -721.704192298 Eh
Zero-point correction 0.117071 Eh
Thermal correction to Energy 0.130984 Eh
Thermal correction to Enthalpy 0.132007 Eh
Thermal correction to Gibbs Free Energy 0.071129 Eh
Sum of electronic and zero-point Energies -721.587122 Eh
Sum of electronic and thermal Energies -721.573208 Eh
Sum of electronic and thermal Enthalpies -721.572185 Eh
Sum of electronic and thermal Free Energies -721.633063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1604 14.5342 1.1708 15.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4026 288.5759 -71.7318 -14.6053 -6.7670 41.3820

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