GENERAL INFO

Title: PW9_TiOO_OH-Si
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1709
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
1.1441 16.4435 -0.7606 16.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-721.2105 -693.5647 -716.0639 -1.9964 2.1549 -15.9970

JOB |

Energies

Energy Value Units
Zero-point correction 0.530210 Eh
Thermal correction to Energy 0.608537 Eh
Thermal correction to Enthalpy 0.609481 Eh
Thermal correction to Gibbs Free Energy 0.423701 Eh
Sum of electronic and zero-point Energies -5288.818597 Eh
Sum of electronic and thermal Energies -5288.740270 Eh
Sum of electronic and thermal Enthalpies -5288.739326 Eh
Sum of electronic and thermal Free Energies -5288.925106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1441 16.4435 -0.7606 16.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-721.2107 -693.5649 -716.0640 -1.9963 2.1549 -15.9969

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