GENERAL INFO

Title: Me3PAuBr
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C3H9BrAuP
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: -610.405051650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2760 -0.5325 -9.0004 12.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0780 -69.4143 -117.7993 -5.1077 16.5568 3.7981

JOB |

Energies

Energy Value Units
SCF Done: -610.405051650 Eh
Zero-point correction 0.116003 Eh
Thermal correction to Energy 0.126536 Eh
Thermal correction to Enthalpy 0.127480 Eh
Thermal correction to Gibbs Free Energy 0.077349 Eh
Sum of electronic and zero-point Energies -610.289048 Eh
Sum of electronic and thermal Energies -610.278516 Eh
Sum of electronic and thermal Enthalpies -610.277572 Eh
Sum of electronic and thermal Free Energies -610.327703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2760 -0.5325 -9.0004 12.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0780 -69.4143 -117.7993 -5.1077 16.5568 3.7981

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