GENERAL INFO

Title: 18
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480759
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: -24274.5125713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1034 -1.5635 -1.2513 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2651 -327.8931 -333.4462 -22.9895 -26.3715 -32.0846

JOB |

Energies

Energy Value Units
SCF Done: -24274.5125713 Eh
Zero-point correction 0.261294 Eh
Thermal correction to Energy 0.298280 Eh
Thermal correction to Enthalpy 0.299224 Eh
Thermal correction to Gibbs Free Energy 0.182743 Eh
Sum of electronic and zero-point Energies -24274.251277 Eh
Sum of electronic and thermal Energies -24274.214291 Eh
Sum of electronic and thermal Enthalpies -24274.213347 Eh
Sum of electronic and thermal Free Energies -24274.329828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1034 -1.5635 -1.2513 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.2653 -327.8930 -333.4458 -22.9895 -26.3713 -32.0846

JOB |

Energies

Energy Value Units
SCF Done: -24278.4622184 Eh

Energy Value Units
HF -24278.4622184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1913 -1.5282 -1.3680 2.0600

Quadrupole moment

XX YY ZZ XY XZ YZ
-318.9240 -330.4752 -339.8502 -22.2892 -27.5562 -31.2433

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