GENERAL INFO

Title: 33-IPr-I1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116450
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C44H40BBr3CuF18N9
Calculation type: Geometry optimization Minimum
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: -11927.4516703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0448 -2.8906 -7.0327 9.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.5132 -450.3051 -440.7602 8.4304 13.3377 21.5980

JOB |

Energies

Energy Value Units
SCF Done: -11927.4516703 Eh
Zero-point correction 0.818090 Eh
Thermal correction to Energy 0.894686 Eh
Thermal correction to Enthalpy 0.895630 Eh
Thermal correction to Gibbs Free Energy 0.698403 Eh
Sum of electronic and zero-point Energies -11926.633580 Eh
Sum of electronic and thermal Energies -11926.556984 Eh
Sum of electronic and thermal Enthalpies -11926.556040 Eh
Sum of electronic and thermal Free Energies -11926.753267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0448 -2.8906 -7.0327 9.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-459.5130 -450.3048 -440.7600 8.4304 13.3378 21.5980

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