GENERAL INFO

Title: Ir-D-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68817
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C33H18F6IrN3
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: 0 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: -2136.70133945 Eh

Spin

S^2

S**2 before annihilation = 2.0201

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2517 -11.1319 -0.5573 11.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8199 -249.3110 -240.9471 -7.5219 1.1451 -0.8174

JOB |

Energies

Energy Value Units
SCF Done: -2136.70133945 Eh
Zero-point correction 0.427467 Eh
Thermal correction to Energy 0.462043 Eh
Thermal correction to Enthalpy 0.462988 Eh
Thermal correction to Gibbs Free Energy 0.359087 Eh
Sum of electronic and zero-point Energies -2136.273872 Eh
Sum of electronic and thermal Energies -2136.239296 Eh
Sum of electronic and thermal Enthalpies -2136.238352 Eh
Sum of electronic and thermal Free Energies -2136.342253 Eh

Spin

S^2

S**2 before annihilation = 2.0201

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2517 -11.1319 -0.5573 11.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8199 -249.3110 -240.9471 -7.5219 1.1451 -0.8174

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