GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/AgBr AgBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23655
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: BrAg
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: -159.009407267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1302 6.2952 -4.1948 8.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4465 -64.0004 -27.3397 -17.3170 3.9767 4.4405

JOB |

Energies

Energy Value Units
SCF Done: -159.009407267 Eh
Zero-point correction 0.000438 Eh
Thermal correction to Energy 0.003371 Eh
Thermal correction to Enthalpy 0.004316 Eh
Thermal correction to Gibbs Free Energy -0.025146 Eh
Sum of electronic and zero-point Energies -159.008969 Eh
Sum of electronic and thermal Energies -159.006036 Eh
Sum of electronic and thermal Enthalpies -159.005092 Eh
Sum of electronic and thermal Free Energies -159.034553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1302 6.2952 -4.1948 8.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4465 -64.0004 -27.3397 -17.3170 3.9767 4.4405

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