GENERAL INFO

Title: nadmf3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92925
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C9H21N3O3Na
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: -907.875103215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4152 1.0618 1.4610 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2387 -30.0668 -88.4996 -3.2230 0.4648 -3.8763

JOB |

Energies

Energy Value Units
SCF Done: -907.875103215 Eh
Zero-point correction 0.314416 Eh
Thermal correction to Energy 0.337832 Eh
Thermal correction to Enthalpy 0.338776 Eh
Thermal correction to Gibbs Free Energy 0.257680 Eh
Sum of electronic and zero-point Energies -907.560687 Eh
Sum of electronic and thermal Energies -907.537271 Eh
Sum of electronic and thermal Enthalpies -907.536327 Eh
Sum of electronic and thermal Free Energies -907.617423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4152 1.0618 1.4610 4.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2387 -30.0668 -88.4996 -3.2230 0.4648 -3.8763

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