GENERAL INFO

Title: Li(H2O)4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/31134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Jover Modrego, Jesús
Formula: H8LiO4
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: -312.660656590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9919 -4.6424 -1.7337 7.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6037 -5.5878 -14.2914 5.2179 -1.6566 6.8751

JOB |

Energies

Energy Value Units
SCF Done: -312.660656596 Eh
Zero-point correction 0.095195 Eh
Thermal correction to Energy 0.108153 Eh
Thermal correction to Enthalpy 0.109097 Eh
Thermal correction to Gibbs Free Energy 0.058547 Eh
Sum of electronic and zero-point Energies -312.565462 Eh
Sum of electronic and thermal Energies -312.552504 Eh
Sum of electronic and thermal Enthalpies -312.551559 Eh
Sum of electronic and thermal Free Energies -312.602110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9920 -4.6425 -1.7336 7.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.6039 -5.5882 -14.2916 5.2178 -1.6567 6.8747

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