GENERAL INFO

Title: TS_C_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1240
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C44H55NO32Zr6
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: -4453.64685173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8139 -10.0449 -8.9691 13.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-533.3506 -892.9062 -1019.8317 -79.8891 -63.4221 -437.1404

JOB |

Energies

Energy Value Units
SCF Done: -4453.64685173 Eh
Zero-point correction 0.991948 Eh
Thermal correction to Energy 1.085401 Eh
Thermal correction to Enthalpy 1.086345 Eh
Thermal correction to Gibbs Free Energy 0.860850 Eh
Sum of electronic and zero-point Energies -4452.654904 Eh
Sum of electronic and thermal Energies -4452.561451 Eh
Sum of electronic and thermal Enthalpies -4452.560507 Eh
Sum of electronic and thermal Free Energies -4452.786001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8139 -10.0449 -8.9691 13.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-533.3507 -892.9068 -1019.8321 -79.8894 -63.4223 -437.1407

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