GENERAL INFO

Title: TS33-34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480733
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C23H17BBr9IrN6
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: -24506.4236003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6860 -0.6591 0.1673 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.9119 -349.5469 -339.8177 -17.3583 -23.1929 -17.7063

JOB |

Energies

Energy Value Units
SCF Done: -24506.4236003 Eh
Zero-point correction 0.363440 Eh
Thermal correction to Energy 0.405200 Eh
Thermal correction to Enthalpy 0.406144 Eh
Thermal correction to Gibbs Free Energy 0.281521 Eh
Sum of electronic and zero-point Energies -24506.060160 Eh
Sum of electronic and thermal Energies -24506.018400 Eh
Sum of electronic and thermal Enthalpies -24506.017456 Eh
Sum of electronic and thermal Free Energies -24506.142079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6860 -0.6591 0.1673 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-416.9114 -349.5469 -339.8173 -17.3585 -23.1925 -17.7064

JOB |

Energies

Energy Value Units
SCF Done: -24510.6160145 Eh

Energy Value Units
HF -24510.6160145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 -0.4780 0.0697 1.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-415.1550 -351.4212 -345.7227 -13.9482 -23.0617 -15.8190

Report data Creative Commons License
This HTML file Creative Commons License