GENERAL INFO

Title: PW9_TiOOH
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1710
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C12H28O39PSi3TiW9
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
2.9394 21.0455 2.0745 21.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-722.5139 -662.7137 -724.2340 8.1752 1.5102 -0.9180

JOB |

Energies

Energy Value Units
Zero-point correction 0.530403 Eh
Thermal correction to Energy 0.608916 Eh
Thermal correction to Enthalpy 0.609860 Eh
Thermal correction to Gibbs Free Energy 0.422850 Eh
Sum of electronic and zero-point Energies -5288.837786 Eh
Sum of electronic and thermal Energies -5288.759273 Eh
Sum of electronic and thermal Enthalpies -5288.758329 Eh
Sum of electronic and thermal Free Energies -5288.945339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9393 21.0455 2.0745 21.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-722.5137 -662.7135 -724.2337 8.1752 1.5102 -0.9180

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