GENERAL INFO

Title: TS_AB
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2767
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C33H46N2O33Zr6
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: -4159.00687320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0400 -10.9276 -6.3172 12.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.5624 -879.4358 -835.2766 -35.6596 -1.3690 -419.3438

JOB |

Energies

Energy Value Units
SCF Done: -4159.00687320 Eh
Zero-point correction 0.839055 Eh
Thermal correction to Energy 0.925236 Eh
Thermal correction to Enthalpy 0.926181 Eh
Thermal correction to Gibbs Free Energy 0.716372 Eh
Sum of electronic and zero-point Energies -4158.167818 Eh
Sum of electronic and thermal Energies -4158.081637 Eh
Sum of electronic and thermal Enthalpies -4158.080693 Eh
Sum of electronic and thermal Free Energies -4158.290501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0400 -10.9276 -6.3172 12.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-470.5623 -879.4356 -835.2770 -35.6595 -1.3690 -419.3439

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