GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/AgI AgI
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23728
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: IAg
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
Temperature 298.150 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -157.233292641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5332 7.0993 -4.7269 9.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5901 -74.3744 -32.4894 -20.0254 4.8022 5.6546

JOB |

Energies

Energy Value Units
SCF Done: -157.233292641 Eh
Zero-point correction 0.000345 Eh
Thermal correction to Energy 0.003346 Eh
Thermal correction to Enthalpy 0.004291 Eh
Thermal correction to Gibbs Free Energy -0.026069 Eh
Sum of electronic and zero-point Energies -157.232947 Eh
Sum of electronic and thermal Energies -157.229946 Eh
Sum of electronic and thermal Enthalpies -157.229002 Eh
Sum of electronic and thermal Free Energies -157.259361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5332 7.0993 -4.7269 9.2319

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5901 -74.3744 -32.4894 -20.0254 4.8022 5.6546

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