GENERAL INFO

Title: 45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480717
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H11BBr9IrN6
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Benzene
Eps= 2.270600
Eps(inf)= 2.253301

JOB |

Energies

Energy Value Units
SCF Done: -24236.4863746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 1.7568 1.0781 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8339 -282.0456 -283.4011 32.8664 9.3882 20.0835

JOB |

Energies

Energy Value Units
SCF Done: -24236.4863746 Eh
Zero-point correction 0.256153 Eh
Thermal correction to Energy 0.292356 Eh
Thermal correction to Enthalpy 0.293300 Eh
Thermal correction to Gibbs Free Energy 0.178549 Eh
Sum of electronic and zero-point Energies -24236.230222 Eh
Sum of electronic and thermal Energies -24236.194019 Eh
Sum of electronic and thermal Enthalpies -24236.193075 Eh
Sum of electronic and thermal Free Energies -24236.307825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2123 1.7568 1.0781 2.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-324.8337 -282.0455 -283.4008 32.8666 9.3885 20.0837

JOB |

Energies

Energy Value Units
SCF Done: -24240.3951970 Eh

Energy Value Units
HF -24240.395197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1780 1.9787 0.9571 2.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.5385 -283.1751 -289.8247 36.9364 7.7378 23.2508

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