GENERAL INFO

Title: I7-Ag
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: I2Ag
Calculation type: Geometry optimization TS
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: -170.067594014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1632 -56.4144 -10.4348 60.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8684 -768.1499 -90.6846 -208.9312 -38.6461 -129.7430

JOB |

Energies

Energy Value Units
SCF Done: -170.067594014 Eh
Zero-point correction 0.000921 Eh
Thermal correction to Energy 0.006750 Eh
Thermal correction to Enthalpy 0.007773 Eh
Thermal correction to Gibbs Free Energy -0.034673 Eh
Sum of electronic and zero-point Energies -170.066673 Eh
Sum of electronic and thermal Energies -170.060844 Eh
Sum of electronic and thermal Enthalpies -170.059821 Eh
Sum of electronic and thermal Free Energies -170.102267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.1632 -56.4144 -10.4348 60.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8684 -768.1499 -90.6846 -208.9312 -38.6461 -129.7430

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