GENERAL INFO

Title: GeCo4-Eooh-b3lyp-ls-pcmb-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194722
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: H3Co4Ge2O71W18
Calculation type: Single point Structure
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -12 10

Full point group
Full point group C1 NOp 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: -11299.4347877 Eh
Zero-point correction 0.291712 Eh
Thermal correction to Energy 0.402879 Eh
Thermal correction to Enthalpy 0.403823 Eh
Thermal correction to Gibbs Free Energy 0.155839 Eh
Sum of electronic and zero-point Energies -11299.143076 Eh
Sum of electronic and thermal Energies -11299.031908 Eh
Sum of electronic and thermal Enthalpies -11299.030964 Eh
Sum of electronic and thermal Free Energies -11299.278949 Eh

Spin

S^2

S**2 before annihilation = 24.8612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5080 -9.4218 0.2967 11.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-2228.0658 -1519.5472 -1511.5360 20.3700 -0.5631 3.0800

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