GENERAL INFO

Title: 47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480722
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C11H9BBr9IrN6
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: -24045.0218299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4398 -0.7002 0.9642 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3340 -288.2858 -257.0375 -6.2785 18.1949 -14.9346

JOB |

Energies

Energy Value Units
SCF Done: -24045.0218299 Eh
Zero-point correction 0.202396 Eh
Thermal correction to Energy 0.234987 Eh
Thermal correction to Enthalpy 0.235932 Eh
Thermal correction to Gibbs Free Energy 0.130224 Eh
Sum of electronic and zero-point Energies -24044.819434 Eh
Sum of electronic and thermal Energies -24044.786842 Eh
Sum of electronic and thermal Enthalpies -24044.785898 Eh
Sum of electronic and thermal Free Energies -24044.891606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4398 -0.7002 0.9642 1.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3342 -288.2858 -257.0376 -6.2784 18.1949 -14.9344

JOB |

Energies

Energy Value Units
SCF Done: -24048.7296092 Eh

Energy Value Units
HF -24048.7296092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4929 -0.6292 0.8595 1.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.0958 -290.6491 -262.9079 -4.8461 16.9756 -13.5986

Report data Creative Commons License
This HTML file Creative Commons License