GENERAL INFO

Title: TS_CD
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2770
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: C37H54N4O36Zr6
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: -4651.52262393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0687 -15.0174 -3.8641 16.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.9562 -1081.3223 -767.5156 -14.2949 106.8443 -506.7901

JOB |

Energies

Energy Value Units
SCF Done: -4651.52262393 Eh
Zero-point correction 0.976503 Eh
Thermal correction to Energy 1.072838 Eh
Thermal correction to Enthalpy 1.073782 Eh
Thermal correction to Gibbs Free Energy 0.841718 Eh
Sum of electronic and zero-point Energies -4650.546120 Eh
Sum of electronic and thermal Energies -4650.449786 Eh
Sum of electronic and thermal Enthalpies -4650.448842 Eh
Sum of electronic and thermal Free Energies -4650.680905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0687 -15.0173 -3.8641 16.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-492.9562 -1081.3214 -767.5164 -14.2948 106.8441 -506.7897

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