GENERAL INFO

Title: 35-IPr-I2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116452
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C44H40BBr3CuF18N9
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: -11927.4869510 Eh
Zero-point correction 0.820368 Eh
Thermal correction to Energy 0.896172 Eh
Thermal correction to Enthalpy 0.897116 Eh
Thermal correction to Gibbs Free Energy 0.703746 Eh
Sum of electronic and zero-point Energies -11926.666583 Eh
Sum of electronic and thermal Energies -11926.590779 Eh
Sum of electronic and thermal Enthalpies -11926.589835 Eh
Sum of electronic and thermal Free Energies -11926.783205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2001 -3.9278 -4.0038 13.4276

Quadrupole moment

XX YY ZZ XY XZ YZ
-457.5009 -454.6304 -454.7487 1.5028 -1.2042 21.6206

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