GENERAL INFO

Title: 34-IPr-TS_1-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116451
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C44H40BBr3CuF18N9
Calculation type: Geometry optimization TS
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -11927.4447790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2558 -2.6848 -4.2691 11.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.8814 -448.5418 -454.4801 2.3318 1.2022 20.0405

JOB |

Energies

Energy Value Units
SCF Done: -11927.4447790 Eh
Zero-point correction 0.818338 Eh
Thermal correction to Energy 0.894018 Eh
Thermal correction to Enthalpy 0.894962 Eh
Thermal correction to Gibbs Free Energy 0.700541 Eh
Sum of electronic and zero-point Energies -11926.626441 Eh
Sum of electronic and thermal Energies -11926.550761 Eh
Sum of electronic and thermal Enthalpies -11926.549817 Eh
Sum of electronic and thermal Free Energies -11926.744238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2558 -2.6848 -4.2690 11.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.8817 -448.5419 -454.4801 2.3317 1.2021 20.0405

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