GENERAL INFO

Title: 04-TrMt-I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116423
Program: Gaussian 16 ES64L-G16RevB.01
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
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -26368.8066787 Eh
Zero-point correction 1.006708 Eh
Thermal correction to Energy 1.093251 Eh
Thermal correction to Enthalpy 1.094195 Eh
Thermal correction to Gibbs Free Energy 0.867719 Eh
Sum of electronic and zero-point Energies -26367.799971 Eh
Sum of electronic and thermal Energies -26367.713428 Eh
Sum of electronic and thermal Enthalpies -26367.712484 Eh
Sum of electronic and thermal Free Energies -26367.938959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9565 0.1318 3.2105 4.3665

Quadrupole moment

XX YY ZZ XY XZ YZ
-627.7550 -563.8573 -518.1113 -16.8411 11.7577 13.2375

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