GENERAL INFO

Title: Ir-B-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68821
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C33H24IrN3
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: -1541.24801913 Eh

Spin

S^2

S**2 before annihilation = 2.0144

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 -7.8911 4.2506 9.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5728 -211.7116 -213.5325 6.4333 4.8950 -7.6602

JOB |

Energies

Energy Value Units
SCF Done: -1541.24801913 Eh
Zero-point correction 0.476829 Eh
Thermal correction to Energy 0.506095 Eh
Thermal correction to Enthalpy 0.507039 Eh
Thermal correction to Gibbs Free Energy 0.415236 Eh
Sum of electronic and zero-point Energies -1540.771190 Eh
Sum of electronic and thermal Energies -1540.741924 Eh
Sum of electronic and thermal Enthalpies -1540.740980 Eh
Sum of electronic and thermal Free Energies -1540.832783 Eh

Spin

S^2

S**2 before annihilation = 2.0144

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 -7.8911 4.2506 9.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5728 -211.7116 -213.5324 6.4334 4.8950 -7.6602

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