GENERAL INFO

Title: I6-Au
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C3H7AuINO
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 323.000 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 n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -395.600109904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2824 -13.4777 -3.0312 14.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8343 -344.2458 -95.9263 -33.8213 -5.5622 -73.9416

JOB |

Energies

Energy Value Units
SCF Done: -395.600109904 Eh
Zero-point correction 0.104293 Eh
Thermal correction to Energy 0.115618 Eh
Thermal correction to Enthalpy 0.116641 Eh
Thermal correction to Gibbs Free Energy 0.060276 Eh
Sum of electronic and zero-point Energies -395.495817 Eh
Sum of electronic and thermal Energies -395.484492 Eh
Sum of electronic and thermal Enthalpies -395.483469 Eh
Sum of electronic and thermal Free Energies -395.539833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2824 -13.4777 -3.0312 14.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8343 -344.2458 -95.9263 -33.8213 -5.5622 -73.9416

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