GENERAL INFO

Title: 20
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480703
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H11BBr9IrN6
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: -24274.5435381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 1.0379 1.1949 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6111 -301.2190 -286.1343 26.5631 23.8108 6.8661

JOB |

Energies

Energy Value Units
SCF Done: -24274.5435381 Eh
Zero-point correction 0.265215 Eh
Thermal correction to Energy 0.301100 Eh
Thermal correction to Enthalpy 0.302044 Eh
Thermal correction to Gibbs Free Energy 0.189118 Eh
Sum of electronic and zero-point Energies -24274.278323 Eh
Sum of electronic and thermal Energies -24274.242438 Eh
Sum of electronic and thermal Enthalpies -24274.241494 Eh
Sum of electronic and thermal Free Energies -24274.354420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5568 1.0379 1.1949 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-301.6113 -301.2189 -286.1341 26.5634 23.8109 6.8664

JOB |

Energies

Energy Value Units
SCF Done: -24278.4898754 Eh

Energy Value Units
HF -24278.4898754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 1.1817 1.0834 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.7144 -303.3573 -292.0856 29.7507 23.8865 8.9234

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