GENERAL INFO

Title: /reactants CsBr
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493176
Program: Gaussian 09 ES64L-G09RevD.01
Author: Jesus, Jover: Heras Domingo, Javier
Formula: BrCs
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -33.6533282419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6906 0.0000 0.0000 16.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7016 -37.1109 -37.1109 4.1656 0.0545 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -33.6533282419 Eh
Zero-point correction 0.000176 Eh
Thermal correction to Energy 0.003316 Eh
Thermal correction to Enthalpy 0.004260 Eh
Thermal correction to Gibbs Free Energy -0.026972 Eh
Sum of electronic and zero-point Energies -33.653152 Eh
Sum of electronic and thermal Energies -33.650013 Eh
Sum of electronic and thermal Enthalpies -33.649069 Eh
Sum of electronic and thermal Free Energies -33.680300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6906 0.0000 0.0000 16.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7016 -37.1109 -37.1109 4.1656 0.0545 0.0000

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