GENERAL INFO

Title: A3_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Arranz, Isabel
Formula: C5H15AuIP
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 IodoMethane
Eps= 6.865000
Eps(inf)= 2.365444

JOB |

Energies

Energy Value Units
SCF Done: -688.232428870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5202 7.6388 1.9946 10.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6765 -105.0159 -92.9574 -4.1822 -2.7132 -5.3805

JOB |

Energies

Energy Value Units
SCF Done: -688.232428870 Eh
Zero-point correction 0.189382 Eh
Thermal correction to Energy 0.204599 Eh
Thermal correction to Enthalpy 0.205543 Eh
Thermal correction to Gibbs Free Energy 0.145245 Eh
Sum of electronic and zero-point Energies -688.043047 Eh
Sum of electronic and thermal Energies -688.027830 Eh
Sum of electronic and thermal Enthalpies -688.026886 Eh
Sum of electronic and thermal Free Energies -688.087184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5202 7.6388 1.9946 10.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6765 -105.0159 -92.9574 -4.1822 -2.7132 -5.3805

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