GENERAL INFO

Title: nacndmf3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92932
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C10H21N4O3Na
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: -1000.84307094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0346 5.6699 -15.9982 18.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8654 -110.2436 -126.8645 3.9169 -23.3823 14.8736

JOB |

Energies

Energy Value Units
SCF Done: -1000.84307094 Eh
Zero-point correction 0.320403 Eh
Thermal correction to Energy 0.347522 Eh
Thermal correction to Enthalpy 0.348466 Eh
Thermal correction to Gibbs Free Energy 0.258350 Eh
Sum of electronic and zero-point Energies -1000.522668 Eh
Sum of electronic and thermal Energies -1000.495549 Eh
Sum of electronic and thermal Enthalpies -1000.494605 Eh
Sum of electronic and thermal Free Energies -1000.584721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0346 5.6699 -15.9982 18.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8654 -110.2437 -126.8644 3.9169 -23.3824 14.8736

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