GENERAL INFO

Title: AuPMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21905
Program: Gaussian 09 EM64L-G09RevA.02
Author: Escofet, Imma
Formula: C3H9AuP
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -596.603072418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1525 1.3459 -0.9305 8.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4310 -47.6118 -48.8913 6.0243 -1.8130 -0.3288

JOB |

Energies

Energy Value Units
SCF Done: -596.603072418 Eh
Zero-point correction 0.114042 Eh
Thermal correction to Energy 0.122618 Eh
Thermal correction to Enthalpy 0.123562 Eh
Thermal correction to Gibbs Free Energy 0.079322 Eh
Sum of electronic and zero-point Energies -596.489030 Eh
Sum of electronic and thermal Energies -596.480454 Eh
Sum of electronic and thermal Enthalpies -596.479510 Eh
Sum of electronic and thermal Free Energies -596.523751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1525 1.3459 -0.9305 8.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4310 -47.6118 -48.8913 6.0243 -1.8130 -0.3288

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