GENERAL INFO

Title: 09-TrMt-I5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116427
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C52H55B2Br9Cu2N14
Calculation type: Single point Structure
Method(s): B3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -26368.7955184 Eh
Zero-point correction 1.006332 Eh
Thermal correction to Energy 1.092864 Eh
Thermal correction to Enthalpy 1.093808 Eh
Thermal correction to Gibbs Free Energy 0.871585 Eh
Sum of electronic and zero-point Energies -26367.789186 Eh
Sum of electronic and thermal Energies -26367.702654 Eh
Sum of electronic and thermal Enthalpies -26367.701710 Eh
Sum of electronic and thermal Free Energies -26367.923934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1081 3.4700 12.4576 14.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-616.2415 -550.7561 -547.2811 -22.9767 25.5663 -0.3555

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