GENERAL INFO

Title: siw11pt-opt-1-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195386
Program: Gaussian 09 ES64L-G09RevD.01
Author: Lang, Zhongling
Formula: H2O40PtSiW11
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -4 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: -4166.08376540 Eh
Zero-point correction 0.172875 Eh
Thermal correction to Energy 0.232704 Eh
Thermal correction to Enthalpy 0.233649 Eh
Thermal correction to Gibbs Free Energy 0.086379 Eh
Sum of electronic and zero-point Energies -4165.910890 Eh
Sum of electronic and thermal Energies -4165.851061 Eh
Sum of electronic and thermal Enthalpies -4165.850117 Eh
Sum of electronic and thermal Free Energies -4165.997386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 -2.8947 11.9408 12.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-722.4886 -722.2162 -640.5329 0.0800 -1.3253 -17.7308

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