GENERAL INFO

Title: TS36-37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480698
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C19H17BBr9IrN6
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: -24354.2159776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7421 -0.1254 -0.0937 0.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3910 -323.8656 -327.9582 -4.0451 -17.0363 -9.4920

JOB |

Energies

Energy Value Units
SCF Done: -24354.2159776 Eh
Zero-point correction 0.338020 Eh
Thermal correction to Energy 0.377957 Eh
Thermal correction to Enthalpy 0.378901 Eh
Thermal correction to Gibbs Free Energy 0.258842 Eh
Sum of electronic and zero-point Energies -24353.877957 Eh
Sum of electronic and thermal Energies -24353.838021 Eh
Sum of electronic and thermal Enthalpies -24353.837077 Eh
Sum of electronic and thermal Free Energies -24353.957135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7420 -0.1254 -0.0937 0.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.3908 -323.8655 -327.9581 -4.0451 -17.0362 -9.4920

JOB |

Energies

Energy Value Units
SCF Done: -24358.2504755 Eh

Energy Value Units
HF -24358.2504755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6600 0.0140 -0.2040 0.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-364.4715 -325.9716 -334.1617 -1.7528 -17.6666 -7.9529

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