GENERAL INFO

Title: 40-IPr-I5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116457
Program: Gaussian 16 ES64L-G16RevC.02
Author: Sciortino, Giuseppe
Formula: C71H76BBr3CuF18N11
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: -13087.7131679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1831 2.5567 -0.3925 26.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-630.6032 -619.1061 -630.4579 -0.3101 -1.6069 3.9058

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Energies

Energy Value Units
SCF Done: -13087.7131679 Eh
Zero-point correction 1.394579 Eh
Thermal correction to Energy 1.501903 Eh
Thermal correction to Enthalpy 1.502847 Eh
Thermal correction to Gibbs Free Energy 1.240941 Eh
Sum of electronic and zero-point Energies -13086.318588 Eh
Sum of electronic and thermal Energies -13086.211265 Eh
Sum of electronic and thermal Enthalpies -13086.210321 Eh
Sum of electronic and thermal Free Energies -13086.472227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
26.1831 2.5567 -0.3925 26.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-630.6033 -619.1060 -630.4580 -0.3102 -1.6070 3.9058

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