GENERAL INFO

Title: TS_A-A_
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1253
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C40H53NO32Zr6
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: -4300.02047960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6750 -8.3782 -8.6751 12.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-548.0245 -822.8523 -967.8457 -112.5012 -126.2404 -397.1579

JOB |

Energies

Energy Value Units
SCF Done: -4300.02047960 Eh
Zero-point correction 0.946961 Eh
Thermal correction to Energy 1.039128 Eh
Thermal correction to Enthalpy 1.040073 Eh
Thermal correction to Gibbs Free Energy 0.816444 Eh
Sum of electronic and zero-point Energies -4299.073519 Eh
Sum of electronic and thermal Energies -4298.981351 Eh
Sum of electronic and thermal Enthalpies -4298.980407 Eh
Sum of electronic and thermal Free Energies -4299.204035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6750 -8.3782 -8.6751 12.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-548.0246 -822.8517 -967.8459 -112.5010 -126.2402 -397.1576

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