GENERAL INFO

Title: nadmf4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92924
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C12H28N4O4Na
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: -1156.42232338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9661 -1.8739 2.3305 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3536 -63.4621 -108.1530 -11.0416 -10.9275 -0.3072

JOB |

Energies

Energy Value Units
SCF Done: -1156.42232338 Eh
Zero-point correction 0.419118 Eh
Thermal correction to Energy 0.450362 Eh
Thermal correction to Enthalpy 0.451306 Eh
Thermal correction to Gibbs Free Energy 0.351463 Eh
Sum of electronic and zero-point Energies -1156.003205 Eh
Sum of electronic and thermal Energies -1155.971962 Eh
Sum of electronic and thermal Enthalpies -1155.971017 Eh
Sum of electronic and thermal Free Energies -1156.070860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9661 -1.8739 2.3305 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3536 -63.4621 -108.1530 -11.0417 -10.9275 -0.3072

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