GENERAL INFO

Title: Ir(I)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480680
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C9HBBr9IrN6
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: -23964.0596287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 0.1290 -0.2534 0.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0763 -264.4073 -274.7973 1.1821 -13.3145 -6.3087

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Energies

Energy Value Units
SCF Done: -23964.0596287 Eh
Zero-point correction 0.108967 Eh
Thermal correction to Energy 0.136994 Eh
Thermal correction to Enthalpy 0.137938 Eh
Thermal correction to Gibbs Free Energy 0.041472 Eh
Sum of electronic and zero-point Energies -23963.950662 Eh
Sum of electronic and thermal Energies -23963.922635 Eh
Sum of electronic and thermal Enthalpies -23963.921691 Eh
Sum of electronic and thermal Free Energies -23964.018157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3128 0.1290 -0.2534 0.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.0763 -264.4073 -274.7974 1.1822 -13.3146 -6.3087

JOB |

Energies

Energy Value Units
SCF Done: -23967.6692897 Eh

Energy Value Units
HF -23967.6692897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 0.2543 -0.3876 0.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.9931 -266.0298 -281.5076 3.2787 -14.0563 -4.7444

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