GENERAL INFO

Title: nacndmf5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92930
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C16H35N6O5Na
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 UFF
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -1497.93278674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6611 22.6003 2.9816 26.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3970 -181.1816 -118.1710 40.4052 9.9924 8.4883

JOB |

Energies

Energy Value Units
SCF Done: -1497.93278674 Eh
Zero-point correction 0.529823 Eh
Thermal correction to Energy 0.572495 Eh
Thermal correction to Enthalpy 0.573439 Eh
Thermal correction to Gibbs Free Energy 0.447925 Eh
Sum of electronic and zero-point Energies -1497.402964 Eh
Sum of electronic and thermal Energies -1497.360292 Eh
Sum of electronic and thermal Enthalpies -1497.359347 Eh
Sum of electronic and thermal Free Energies -1497.484862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6611 22.6003 2.9816 26.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3971 -181.1816 -118.1710 40.4052 9.9924 8.4883

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