GENERAL INFO

Title: 05-TrMt-I3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116424
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C52H55B2Br9Cu2N14
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: -26368.8184852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1448 1.5771 6.8723 14.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-575.3576 -567.5907 -553.6882 -37.0246 15.3166 3.4422

JOB |

Energies

Energy Value Units
SCF Done: -26368.8184852 Eh
Zero-point correction 1.006904 Eh
Thermal correction to Energy 1.093641 Eh
Thermal correction to Enthalpy 1.094585 Eh
Thermal correction to Gibbs Free Energy 0.870626 Eh
Sum of electronic and zero-point Energies -26367.811581 Eh
Sum of electronic and thermal Energies -26367.724844 Eh
Sum of electronic and thermal Enthalpies -26367.723900 Eh
Sum of electronic and thermal Free Energies -26367.947860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1448 1.5771 6.8723 14.0432

Quadrupole moment

XX YY ZZ XY XZ YZ
-575.3577 -567.5908 -553.6882 -37.0246 15.3166 3.4422

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