GENERAL INFO

Title: nacn_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92936
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C4N4Na4
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: -1020.91693918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1626 0.1152 0.0971 0.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2646 -72.1496 -70.2904 -2.8963 6.2576 -0.6763

JOB |

Energies

Energy Value Units
SCF Done: -1020.91693918 Eh
Zero-point correction 0.028073 Eh
Thermal correction to Energy 0.048140 Eh
Thermal correction to Enthalpy 0.049084 Eh
Thermal correction to Gibbs Free Energy -0.021853 Eh
Sum of electronic and zero-point Energies -1020.888867 Eh
Sum of electronic and thermal Energies -1020.868799 Eh
Sum of electronic and thermal Enthalpies -1020.867855 Eh
Sum of electronic and thermal Free Energies -1020.938792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1626 0.1152 0.0971 0.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2646 -72.1496 -70.2904 -2.8963 6.2576 -0.6763

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