GENERAL INFO

Title: PW9_TS-Otrans
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1706
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
5.9618 32.4622 1.5354 33.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-754.0989 -604.2328 -763.6923 28.9548 7.3766 2.6160

JOB |

Energies

Energy Value Units
Zero-point correction 0.671842 Eh
Thermal correction to Energy 0.758323 Eh
Thermal correction to Enthalpy 0.759267 Eh
Thermal correction to Gibbs Free Energy 0.554648 Eh
Sum of electronic and zero-point Energies -5560.440797 Eh
Sum of electronic and thermal Energies -5560.354316 Eh
Sum of electronic and thermal Enthalpies -5560.353372 Eh
Sum of electronic and thermal Free Energies -5560.557991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9618 32.4622 1.5354 33.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-754.0989 -604.2329 -763.6923 28.9549 7.3766 2.6160

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