GENERAL INFO

Title: SbW9_TiOO_OH-Si
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1715
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C12H28SbO38Si3TiW9
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -3 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1023 7.2384 0.9402 9.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-691.4556 -725.3123 -720.7138 3.9060 14.6819 1.8661

JOB |

Energies

Energy Value Units
Zero-point correction 0.521407 Eh
Thermal correction to Energy 0.600518 Eh
Thermal correction to Enthalpy 0.601462 Eh
Thermal correction to Gibbs Free Energy 0.413444 Eh
Sum of electronic and zero-point Energies -4877.559183 Eh
Sum of electronic and thermal Energies -4877.480072 Eh
Sum of electronic and thermal Enthalpies -4877.479128 Eh
Sum of electronic and thermal Free Energies -4877.667146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1023 7.2384 0.9401 9.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-691.4551 -725.3119 -720.7134 3.9061 14.6818 1.8661

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