GENERAL INFO

Title: Ir-C-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68819
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C33H21F3IrN3
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: -1838.97193105 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1005 -10.9741 -2.7889 11.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5279 -246.8072 -217.9542 -5.7672 -7.1491 6.6055

JOB |

Energies

Energy Value Units
SCF Done: -1838.97193105 Eh
Zero-point correction 0.454523 Eh
Thermal correction to Energy 0.486406 Eh
Thermal correction to Enthalpy 0.487350 Eh
Thermal correction to Gibbs Free Energy 0.389445 Eh
Sum of electronic and zero-point Energies -1838.517408 Eh
Sum of electronic and thermal Energies -1838.485525 Eh
Sum of electronic and thermal Enthalpies -1838.484581 Eh
Sum of electronic and thermal Free Energies -1838.582486 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1005 -10.9741 -2.7890 11.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5279 -246.8072 -217.9542 -5.7672 -7.1491 6.6055

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