GENERAL INFO

Title: TS_H_-F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1245
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C41H52O34Zr6
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiMethylSulfoxide
Eps= 46.826000
Eps(inf)= 2.007889

JOB |

Energies

Energy Value Units
SCF Done: -4433.22695731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2828 -6.6818 -14.3952 18.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-585.6710 -782.6280 -1258.7617 -205.0355 -287.7705 -448.4958

JOB |

Energies

Energy Value Units
SCF Done: -4433.22695731 Eh
Zero-point correction 0.943325 Eh
Thermal correction to Energy 1.036981 Eh
Thermal correction to Enthalpy 1.037925 Eh
Thermal correction to Gibbs Free Energy 0.812836 Eh
Sum of electronic and zero-point Energies -4432.283632 Eh
Sum of electronic and thermal Energies -4432.189976 Eh
Sum of electronic and thermal Enthalpies -4432.189032 Eh
Sum of electronic and thermal Free Energies -4432.414121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2828 -6.6818 -14.3952 18.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-585.6706 -782.6276 -1258.7635 -205.0349 -287.7702 -448.4960

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