GENERAL INFO

Title: 28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480693
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: -24506.4511161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4505 0.7986 0.2794 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.4551 -331.2158 -338.5216 10.2430 -19.2157 3.1923

JOB |

Energies

Energy Value Units
SCF Done: -24506.4511161 Eh
Zero-point correction 0.365675 Eh
Thermal correction to Energy 0.407550 Eh
Thermal correction to Enthalpy 0.408494 Eh
Thermal correction to Gibbs Free Energy 0.281965 Eh
Sum of electronic and zero-point Energies -24506.085441 Eh
Sum of electronic and thermal Energies -24506.043566 Eh
Sum of electronic and thermal Enthalpies -24506.042622 Eh
Sum of electronic and thermal Free Energies -24506.169151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4505 0.7986 0.2794 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.4550 -331.2156 -338.5219 10.2434 -19.2159 3.1925

JOB |

Energies

Energy Value Units
SCF Done: -24510.6439597 Eh

Energy Value Units
HF -24510.6439597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3175 1.0348 0.1099 1.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-412.4855 -332.8121 -346.4340 14.1725 -20.3919 5.9090

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