GENERAL INFO

Title: SbW9_TS_Otrans
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1711
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C17H38SbO39Si3TiW9
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
18.8448 15.4857 -0.2468 24.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.9857 -718.6025 -773.9192 86.8232 11.4757 6.0750

JOB |

Energies

Energy Value Units
Zero-point correction 0.663505 Eh
Thermal correction to Energy 0.750595 Eh
Thermal correction to Enthalpy 0.751539 Eh
Thermal correction to Gibbs Free Energy 0.545531 Eh
Sum of electronic and zero-point Energies -5149.179903 Eh
Sum of electronic and thermal Energies -5149.092813 Eh
Sum of electronic and thermal Enthalpies -5149.091869 Eh
Sum of electronic and thermal Free Energies -5149.297877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.8447 15.4857 -0.2469 24.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-610.9854 -718.6022 -773.9186 86.8229 11.4756 6.0749

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