GENERAL INFO

Title: /metastable1h2o_with_lithium NB10_Li_C2_BHOPEN_freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/9369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Segado, Mireia
Formula: H 2 Li 6 Nb 10 O 29
Calculation type: Single point Structure
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2798.47882209 Eh
Zero-point correction 0.133575 Eh
Thermal correction to Energy 0.188071 Eh
Thermal correction to Enthalpy 0.189015 Eh
Thermal correction to Gibbs Free Energy 0.055032 Eh
Sum of electronic and zero-point Energies -2798.345247 Eh
Sum of electronic and thermal Energies -2798.290751 Eh
Sum of electronic and thermal Enthalpies -2798.289807 Eh
Sum of electronic and thermal Free Energies -2798.423790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4144 22.3625 -6.1913 27.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.3035 -448.2337 -380.5920 -5.1742 114.3572 -34.6166

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