GENERAL INFO

Title: 2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480748
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C21H11BBr9IrN6
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: -24426.7394309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 -1.3120 1.3517 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.5736 -343.3397 -297.1157 -17.3979 12.6726 -21.6396

JOB |

Energies

Energy Value Units
SCF Done: -24426.7394309 Eh
Zero-point correction 0.290788 Eh
Thermal correction to Energy 0.328985 Eh
Thermal correction to Enthalpy 0.329929 Eh
Thermal correction to Gibbs Free Energy 0.211981 Eh
Sum of electronic and zero-point Energies -24426.448643 Eh
Sum of electronic and thermal Energies -24426.410446 Eh
Sum of electronic and thermal Enthalpies -24426.409502 Eh
Sum of electronic and thermal Free Energies -24426.527450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2940 -1.3120 1.3517 1.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.5746 -343.3396 -297.1161 -17.3981 12.6720 -21.6397

JOB |

Energies

Energy Value Units
SCF Done: -24430.8423811 Eh

Energy Value Units
HF -24430.8423811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2164 -1.1545 1.1537 1.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-349.1114 -345.0512 -305.2113 -14.3464 10.2187 -19.6923

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