GENERAL INFO

Title: I6-Ag
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/18028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mudarra, Ángel Luís
Formula: C3H7INOAg
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: -406.853467655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3175 -14.1613 -3.7728 14.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9531 -361.7781 -98.2910 -49.2804 -12.7367 -87.5630

JOB |

Energies

Energy Value Units
SCF Done: -406.853467655 Eh
Zero-point correction 0.103965 Eh
Thermal correction to Energy 0.115462 Eh
Thermal correction to Enthalpy 0.116485 Eh
Thermal correction to Gibbs Free Energy 0.058978 Eh
Sum of electronic and zero-point Energies -406.749503 Eh
Sum of electronic and thermal Energies -406.738006 Eh
Sum of electronic and thermal Enthalpies -406.736983 Eh
Sum of electronic and thermal Free Energies -406.794490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3175 -14.1613 -3.7728 14.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9531 -361.7781 -98.2910 -49.2804 -12.7367 -87.5630

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