GENERAL INFO

Title: 34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480734
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C23H17BBr9IrN6
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: -24506.4517739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 -1.8983 -0.4964 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.1227 -365.2924 -349.4858 -36.1546 -26.7047 -35.5938

JOB |

Energies

Energy Value Units
SCF Done: -24506.4517739 Eh
Zero-point correction 0.366436 Eh
Thermal correction to Energy 0.408810 Eh
Thermal correction to Enthalpy 0.409754 Eh
Thermal correction to Gibbs Free Energy 0.283148 Eh
Sum of electronic and zero-point Energies -24506.085338 Eh
Sum of electronic and thermal Energies -24506.042964 Eh
Sum of electronic and thermal Enthalpies -24506.042020 Eh
Sum of electronic and thermal Free Energies -24506.168626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 -1.8983 -0.4964 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.1227 -365.2923 -349.4856 -36.1546 -26.7046 -35.5938

JOB |

Energies

Energy Value Units
SCF Done: -24510.6440199 Eh

Energy Value Units
HF -24510.6440199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1500 -1.7628 -0.6772 2.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-402.4489 -367.7042 -357.4929 -33.8306 -28.9834 -34.3252

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