GENERAL INFO

Title: PW9_Ti-Oallyl-OOH_HOSi
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1705
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C17H38O40PSi3TiW9
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
6.0852 25.3915 0.9540 26.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-737.3830 -679.3110 -761.7164 32.1682 4.9040 -4.0274

JOB |

Energies

Energy Value Units
Zero-point correction 0.673073 Eh
Thermal correction to Energy 0.760612 Eh
Thermal correction to Enthalpy 0.761557 Eh
Thermal correction to Gibbs Free Energy 0.553269 Eh
Sum of electronic and zero-point Energies -5560.457212 Eh
Sum of electronic and thermal Energies -5560.369673 Eh
Sum of electronic and thermal Enthalpies -5560.368729 Eh
Sum of electronic and thermal Free Energies -5560.577016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0852 25.3915 0.9540 26.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-737.3829 -679.3108 -761.7163 32.1682 4.9040 -4.0274

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