GENERAL INFO

Title: 42
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480690
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C17H13BBr9IrN6
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: -24275.7413287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 0.0048 0.7481 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.5624 -307.2367 -295.1032 0.5048 -8.8970 -3.8209

JOB |

Energies

Energy Value Units
SCF Done: -24275.7413287 Eh
Zero-point correction 0.283923 Eh
Thermal correction to Energy 0.321631 Eh
Thermal correction to Enthalpy 0.322575 Eh
Thermal correction to Gibbs Free Energy 0.204334 Eh
Sum of electronic and zero-point Energies -24275.457405 Eh
Sum of electronic and thermal Energies -24275.419698 Eh
Sum of electronic and thermal Enthalpies -24275.418754 Eh
Sum of electronic and thermal Free Energies -24275.536995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4798 0.0048 0.7481 1.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-381.5624 -307.2366 -295.1035 0.5045 -8.8973 -3.8211

JOB |

Energies

Energy Value Units
SCF Done: -24279.6919696 Eh

Energy Value Units
HF -24279.6919696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2943 0.1453 0.6433 1.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.3171 -309.8849 -300.8564 3.2614 -7.7402 -2.0508

Report data Creative Commons License
This HTML file Creative Commons License