GENERAL INFO

Title: Na(H2O)6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: H12O6Na
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - 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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -619.880125031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1752 -2.6817 -3.7236 8.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3037 -11.6097 -9.5332 -10.1303 1.8352 -6.4414

JOB |

Energies

Energy Value Units
SCF Done: -619.880125039 Eh
Zero-point correction 0.141390 Eh
Thermal correction to Energy 0.161316 Eh
Thermal correction to Enthalpy 0.162261 Eh
Thermal correction to Gibbs Free Energy 0.095195 Eh
Sum of electronic and zero-point Energies -619.738735 Eh
Sum of electronic and thermal Energies -619.718809 Eh
Sum of electronic and thermal Enthalpies -619.717864 Eh
Sum of electronic and thermal Free Energies -619.784930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1749 -2.6817 -3.7239 8.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3046 -11.6112 -9.5337 -10.1294 1.8354 -6.4407

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