GENERAL INFO

Title: SbW9_TS-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1714
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C12H28SbO38Si3TiW9
Calculation type: Geometry optimization TS
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
4.5576 8.9291 -0.0748 10.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-707.6610 -710.2602 -722.1896 10.6179 7.0924 3.4736

JOB |

Energies

Energy Value Units
Zero-point correction 0.518367 Eh
Thermal correction to Energy 0.596243 Eh
Thermal correction to Enthalpy 0.597187 Eh
Thermal correction to Gibbs Free Energy 0.412433 Eh
Sum of electronic and zero-point Energies -4877.543130 Eh
Sum of electronic and thermal Energies -4877.465254 Eh
Sum of electronic and thermal Enthalpies -4877.464310 Eh
Sum of electronic and thermal Free Energies -4877.649064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5576 8.9291 -0.0748 10.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-707.6612 -710.2603 -722.1901 10.6179 7.0925 3.4736

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