GENERAL INFO

Title: 19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480735
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: -24274.5470311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2042 0.2245 1.1315 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8041 -306.1202 -285.5918 8.4090 20.2962 -3.0443

JOB |

Energies

Energy Value Units
SCF Done: -24274.5470311 Eh
Zero-point correction 0.264389 Eh
Thermal correction to Energy 0.300492 Eh
Thermal correction to Enthalpy 0.301436 Eh
Thermal correction to Gibbs Free Energy 0.187330 Eh
Sum of electronic and zero-point Energies -24274.282642 Eh
Sum of electronic and thermal Energies -24274.246539 Eh
Sum of electronic and thermal Enthalpies -24274.245595 Eh
Sum of electronic and thermal Free Energies -24274.359701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2042 0.2245 1.1315 1.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8044 -306.1203 -285.5915 8.4088 20.2962 -3.0444

JOB |

Energies

Energy Value Units
SCF Done: -24278.4960976 Eh

Energy Value Units
HF -24278.4960976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2680 0.4175 1.0420 1.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-315.1905 -307.9321 -290.9092 12.0568 19.7110 -0.2209

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