GENERAL INFO

Title: 10-TrMt-I6
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116428
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: -26368.8138617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8907 5.3175 6.2473 10.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-592.2896 -556.2568 -549.7102 -1.5782 9.0357 6.2829

JOB |

Energies

Energy Value Units
SCF Done: -26368.8138617 Eh
Zero-point correction 1.005853 Eh
Thermal correction to Energy 1.092977 Eh
Thermal correction to Enthalpy 1.093921 Eh
Thermal correction to Gibbs Free Energy 0.865202 Eh
Sum of electronic and zero-point Energies -26367.808009 Eh
Sum of electronic and thermal Energies -26367.720885 Eh
Sum of electronic and thermal Enthalpies -26367.719941 Eh
Sum of electronic and thermal Free Energies -26367.948659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8907 5.3175 6.2473 10.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-592.2896 -556.2568 -549.7102 -1.5781 9.0358 6.2829

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