GENERAL INFO

Title: nacndmf4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92931
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13H28N5O4Na
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: -1249.38771234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4531 12.0057 -13.8454 22.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6959 -103.8073 -144.9686 24.1670 -19.3932 13.6173

JOB |

Energies

Energy Value Units
SCF Done: -1249.38771234 Eh
Zero-point correction 0.425375 Eh
Thermal correction to Energy 0.460073 Eh
Thermal correction to Enthalpy 0.461017 Eh
Thermal correction to Gibbs Free Energy 0.354564 Eh
Sum of electronic and zero-point Energies -1248.962338 Eh
Sum of electronic and thermal Energies -1248.927639 Eh
Sum of electronic and thermal Enthalpies -1248.926695 Eh
Sum of electronic and thermal Free Energies -1249.033148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4531 12.0057 -13.8454 22.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6960 -103.8074 -144.9685 24.1670 -19.3932 13.6173

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