GENERAL INFO

Title: Ir(I)-H2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480681
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C9H3BBr9IrN6
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: -23965.3222429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 -1.0954 0.8014 1.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6294 -274.3474 -247.3084 -14.9275 10.9235 -20.8798

JOB |

Energies

Energy Value Units
SCF Done: -23965.3222429 Eh
Zero-point correction 0.127986 Eh
Thermal correction to Energy 0.156077 Eh
Thermal correction to Enthalpy 0.157021 Eh
Thermal correction to Gibbs Free Energy 0.060470 Eh
Sum of electronic and zero-point Energies -23965.194257 Eh
Sum of electronic and thermal Energies -23965.166166 Eh
Sum of electronic and thermal Enthalpies -23965.165222 Eh
Sum of electronic and thermal Free Energies -23965.261773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 -1.0954 0.8014 1.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6295 -274.3474 -247.3083 -14.9276 10.9235 -20.8798

JOB |

Energies

Energy Value Units
SCF Done: -23968.9384742 Eh

Energy Value Units
HF -23968.9384742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0869 -0.9268 0.6566 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.3856 -275.7651 -253.6813 -11.9347 9.5334 -18.2425

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