GENERAL INFO

Title: IAuPMe3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C3H9AuIP
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -608.435193376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7952 -0.0048 0.0009 13.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6402 -75.7624 -75.7604 -9.8634 -0.0394 0.0158

JOB |

Energies

Energy Value Units
SCF Done: -608.435193376 Eh
Zero-point correction 0.115808 Eh
Thermal correction to Energy 0.126390 Eh
Thermal correction to Enthalpy 0.127334 Eh
Thermal correction to Gibbs Free Energy 0.076400 Eh
Sum of electronic and zero-point Energies -608.319386 Eh
Sum of electronic and thermal Energies -608.308803 Eh
Sum of electronic and thermal Enthalpies -608.307859 Eh
Sum of electronic and thermal Free Energies -608.358793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7952 -0.0048 0.0009 13.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6402 -75.7624 -75.7604 -9.8634 -0.0394 0.0158

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