GENERAL INFO

Title: nadmf6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92922
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C18H42N6O6Na
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: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1653.51761255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 5.4574 5.9651 8.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0209 -116.9557 -108.9516 -4.3192 -7.8057 -53.5140

JOB |

Energies

Energy Value Units
SCF Done: -1653.51761255 Eh
Zero-point correction 0.628981 Eh
Thermal correction to Energy 0.675500 Eh
Thermal correction to Enthalpy 0.676445 Eh
Thermal correction to Gibbs Free Energy 0.543692 Eh
Sum of electronic and zero-point Energies -1652.888631 Eh
Sum of electronic and thermal Energies -1652.842112 Eh
Sum of electronic and thermal Enthalpies -1652.841168 Eh
Sum of electronic and thermal Free Energies -1652.973921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4389 5.4574 5.9651 8.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0209 -116.9557 -108.9516 -4.3192 -7.8057 -53.5140

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