GENERAL INFO

Title: TS_A_-B
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1251
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C48H61NO34Zr6
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: -4760.21770042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8582 -6.0288 -9.9095 11.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-572.3651 -787.3199 -1087.5918 -56.0753 -65.9686 -359.1785

JOB |

Energies

Energy Value Units
SCF Done: -4760.21770042 Eh
Zero-point correction 1.089502 Eh
Thermal correction to Energy 1.191407 Eh
Thermal correction to Enthalpy 1.192351 Eh
Thermal correction to Gibbs Free Energy 0.948559 Eh
Sum of electronic and zero-point Energies -4759.128199 Eh
Sum of electronic and thermal Energies -4759.026293 Eh
Sum of electronic and thermal Enthalpies -4759.025349 Eh
Sum of electronic and thermal Free Energies -4759.269141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8582 -6.0288 -9.9095 11.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-572.3651 -787.3201 -1087.5916 -56.0752 -65.9684 -359.1784

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