GENERAL INFO

Title: Ir-A-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68823
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C34H24IrN4
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 3

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1634.02832890 Eh

Spin

S^2

S**2 before annihilation = 2.0222

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3200 -0.3471 3.4668 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1722 -193.9777 -202.5049 11.6350 -1.6912 -0.8693

JOB |

Energies

Energy Value Units
SCF Done: -1634.02832890 Eh
Zero-point correction 0.492469 Eh
Thermal correction to Energy 0.522139 Eh
Thermal correction to Enthalpy 0.523083 Eh
Thermal correction to Gibbs Free Energy 0.430987 Eh
Sum of electronic and zero-point Energies -1633.535860 Eh
Sum of electronic and thermal Energies -1633.506190 Eh
Sum of electronic and thermal Enthalpies -1633.505245 Eh
Sum of electronic and thermal Free Energies -1633.597342 Eh

Spin

S^2

S**2 before annihilation = 2.0222

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3200 -0.3471 3.4668 3.4988

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1722 -193.9777 -202.5049 11.6350 -1.6912 -0.8693

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