GENERAL INFO

Title: nacn_13
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92940
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C13N13Na13
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: -3318.08298490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6246 -0.9309 -17.5696 19.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6853 -293.9547 -196.5403 -6.0582 17.6293 0.2299

JOB |

Energies

Energy Value Units
SCF Done: -3318.08298490 Eh
Zero-point correction 0.095272 Eh
Thermal correction to Energy 0.163696 Eh
Thermal correction to Enthalpy 0.164640 Eh
Thermal correction to Gibbs Free Energy -0.016945 Eh
Sum of electronic and zero-point Energies -3317.987713 Eh
Sum of electronic and thermal Energies -3317.919289 Eh
Sum of electronic and thermal Enthalpies -3317.918345 Eh
Sum of electronic and thermal Free Energies -3318.099930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6246 -0.9309 -17.5696 19.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.6853 -293.9547 -196.5403 -6.0582 17.6293 0.2299

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