GENERAL INFO

Title: 36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480700
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C19H17BBr9IrN6
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: -24354.2305963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8105 1.7840 0.4147 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6481 -302.6495 -319.7279 28.6286 -9.8551 16.5255

JOB |

Energies

Energy Value Units
SCF Done: -24354.2305963 Eh
Zero-point correction 0.341184 Eh
Thermal correction to Energy 0.381764 Eh
Thermal correction to Enthalpy 0.382708 Eh
Thermal correction to Gibbs Free Energy 0.260142 Eh
Sum of electronic and zero-point Energies -24353.889412 Eh
Sum of electronic and thermal Energies -24353.848832 Eh
Sum of electronic and thermal Enthalpies -24353.847888 Eh
Sum of electronic and thermal Free Energies -24353.970454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8105 1.7840 0.4147 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.6479 -302.6493 -319.7277 28.6288 -9.8550 16.5257

JOB |

Energies

Energy Value Units
SCF Done: -24358.2661277 Eh

Energy Value Units
HF -24358.2661277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8040 2.0474 0.2686 2.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-370.6044 -303.7667 -327.1119 33.0373 -12.1980 19.7558

Report data Creative Commons License
This HTML file Creative Commons License