GENERAL INFO

Title: SbW9_Ti-Oallyl-OOH_HOSi
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1712
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C17H38SbO39Si3TiW9
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
12.1152 13.8511 1.2889 18.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.7483 -714.6186 -765.5004 52.3106 22.1133 21.2320

JOB |

Energies

Energy Value Units
Zero-point correction 0.664350 Eh
Thermal correction to Energy 0.752678 Eh
Thermal correction to Enthalpy 0.753622 Eh
Thermal correction to Gibbs Free Energy 0.542890 Eh
Sum of electronic and zero-point Energies -5149.197660 Eh
Sum of electronic and thermal Energies -5149.109332 Eh
Sum of electronic and thermal Enthalpies -5149.108388 Eh
Sum of electronic and thermal Free Energies -5149.319120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1152 13.8511 1.2889 18.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-692.7484 -714.6187 -765.5004 52.3106 22.1133 21.2321

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