GENERAL INFO

Title: PW9_TS-H
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1708
Program: Gaussian 09 EM64L-G09RevA.02
Author: Solé-Daura, Albert
Formula: C12H28O39PSi3TiW9
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
1.6939 15.2614 1.6557 15.4441

Quadrupole moment

XX YY ZZ XY XZ YZ
-718.5116 -704.7658 -715.4280 4.0078 3.5875 -2.8798

JOB |

Energies

Energy Value Units
Zero-point correction 0.526194 Eh
Thermal correction to Energy 0.603837 Eh
Thermal correction to Enthalpy 0.604781 Eh
Thermal correction to Gibbs Free Energy 0.419618 Eh
Sum of electronic and zero-point Energies -5288.808763 Eh
Sum of electronic and thermal Energies -5288.731120 Eh
Sum of electronic and thermal Enthalpies -5288.730176 Eh
Sum of electronic and thermal Free Energies -5288.915338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6939 15.2614 1.6557 15.4442

Quadrupole moment

XX YY ZZ XY XZ YZ
-718.5119 -704.7660 -715.4282 4.0079 3.5875 -2.8798

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