GENERAL INFO

Title: 14
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480719
Program: Gaussian 16 ES64L-G16RevC.01
Author: Schmidtke, Inga Lena
Formula: C16H11BBr9IrN6
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: -24236.4862620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 -1.7911 0.1894 1.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9677 -321.6432 -297.4526 -30.1368 -4.5586 -31.0401

JOB |

Energies

Energy Value Units
SCF Done: -24236.4862620 Eh
Zero-point correction 0.255454 Eh
Thermal correction to Energy 0.291310 Eh
Thermal correction to Enthalpy 0.292254 Eh
Thermal correction to Gibbs Free Energy 0.178737 Eh
Sum of electronic and zero-point Energies -24236.230808 Eh
Sum of electronic and thermal Energies -24236.194952 Eh
Sum of electronic and thermal Enthalpies -24236.194008 Eh
Sum of electronic and thermal Free Energies -24236.307525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 -1.7911 0.1894 1.8547

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.9680 -321.6433 -297.4524 -30.1370 -4.5584 -31.0402

JOB |

Energies

Energy Value Units
SCF Done: -24240.3941535 Eh

Energy Value Units
HF -24240.3941535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 -1.6956 0.0784 1.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-336.0865 -323.9653 -303.2100 -28.9401 -6.3421 -29.7548

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