GENERAL INFO

Title: 63-TpBrCF32Cu-MAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/116480
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C20H12BBr3CuF18N7
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: -10886.3806712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0006 7.5329 6.0076 10.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4448 -301.6435 -313.1603 -12.1843 -11.9762 18.9405

JOB |

Energies

Energy Value Units
SCF Done: -10886.3806712 Eh
Zero-point correction 0.354633 Eh
Thermal correction to Energy 0.404228 Eh
Thermal correction to Enthalpy 0.405172 Eh
Thermal correction to Gibbs Free Energy 0.260722 Eh
Sum of electronic and zero-point Energies -10886.026039 Eh
Sum of electronic and thermal Energies -10885.976443 Eh
Sum of electronic and thermal Enthalpies -10885.975499 Eh
Sum of electronic and thermal Free Energies -10886.119949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0006 7.5329 6.0076 10.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.4447 -301.6435 -313.1602 -12.1844 -11.9761 18.9405

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