GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/AgCl AgCl
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23631
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: ClAg
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - 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: -606.003493478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3897 6.8104 -4.5343 8.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0435 -63.4571 -23.6064 -18.9182 4.4115 5.0332

JOB |

Energies

Energy Value Units
SCF Done: -606.003493478 Eh
Zero-point correction 0.000599 Eh
Thermal correction to Energy 0.003428 Eh
Thermal correction to Enthalpy 0.004372 Eh
Thermal correction to Gibbs Free Energy -0.023860 Eh
Sum of electronic and zero-point Energies -606.002894 Eh
Sum of electronic and thermal Energies -606.000065 Eh
Sum of electronic and thermal Enthalpies -605.999121 Eh
Sum of electronic and thermal Free Energies -606.027354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3897 6.8104 -4.5343 8.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0435 -63.4571 -23.6064 -18.9182 4.4115 5.0332

Report data Creative Commons License
This HTML file Creative Commons License