GENERAL INFO

Title: 23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480754
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: -24236.5006369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2784 2.5039 1.2313 2.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3540 -272.2539 -278.2939 46.6878 12.3026 32.5540

JOB |

Energies

Energy Value Units
SCF Done: -24236.5006369 Eh
Zero-point correction 0.254988 Eh
Thermal correction to Energy 0.291070 Eh
Thermal correction to Enthalpy 0.292014 Eh
Thermal correction to Gibbs Free Energy 0.176618 Eh
Sum of electronic and zero-point Energies -24236.245649 Eh
Sum of electronic and thermal Energies -24236.209567 Eh
Sum of electronic and thermal Enthalpies -24236.208623 Eh
Sum of electronic and thermal Free Energies -24236.324019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2784 2.5039 1.2313 2.8041

Quadrupole moment

XX YY ZZ XY XZ YZ
-327.3541 -272.2541 -278.2941 46.6879 12.3026 32.5540

JOB |

Energies

Energy Value Units
SCF Done: -24240.4084737 Eh

Energy Value Units
HF -24240.4084737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2763 2.6969 1.0157 2.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.0284 -274.0561 -286.9049 49.8257 8.6499 34.7197

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