GENERAL INFO

Title: na
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/92920
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: Na
Calculation type: Single point Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -162.238306055 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.014429 Eh
Sum of electronic and zero-point Energies -162.238306 Eh
Sum of electronic and thermal Energies -162.236890 Eh
Sum of electronic and thermal Enthalpies -162.235946 Eh
Sum of electronic and thermal Free Energies -162.252735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.9371 -2.9371 -2.9371 0.0000 0.0000 0.0000

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