GENERAL INFO

Title: SbW9_TiOOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1716
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
9.7957 11.9455 0.8348 15.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.6924 -708.7807 -727.0011 33.9552 13.4096 8.7797

JOB |

Energies

Energy Value Units
Zero-point correction 0.522247 Eh
Thermal correction to Energy 0.601215 Eh
Thermal correction to Enthalpy 0.602159 Eh
Thermal correction to Gibbs Free Energy 0.413983 Eh
Sum of electronic and zero-point Energies -4877.575032 Eh
Sum of electronic and thermal Energies -4877.496063 Eh
Sum of electronic and thermal Enthalpies -4877.495119 Eh
Sum of electronic and thermal Free Energies -4877.683296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7958 11.9455 0.8347 15.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-668.6927 -708.7809 -727.0013 33.9550 13.4097 8.7798

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