GENERAL INFO

Title: PW9_TS-Ole
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1707
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C17H38O40PSi3TiW9
Calculation type: Geometry optimization TS
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
6.0163 24.5042 0.8702 25.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.5958 -681.1758 -763.2924 29.3471 3.1326 -5.8244

JOB |

Energies

Energy Value Units
Zero-point correction 0.670121 Eh
Thermal correction to Energy 0.756404 Eh
Thermal correction to Enthalpy 0.757348 Eh
Thermal correction to Gibbs Free Energy 0.553316 Eh
Sum of electronic and zero-point Energies -5560.442257 Eh
Sum of electronic and thermal Energies -5560.355974 Eh
Sum of electronic and thermal Enthalpies -5560.355030 Eh
Sum of electronic and thermal Free Energies -5560.559062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0163 24.5042 0.8702 25.2470

Quadrupole moment

XX YY ZZ XY XZ YZ
-744.5958 -681.1757 -763.2922 29.3470 3.1326 -5.8244

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