GENERAL INFO

Title: Ir-E-triplet
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68815
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C32H28IrN6
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: 3 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: -1669.37212465 Eh

Spin

S^2

S**2 before annihilation = 2.0278

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9472 8.0498 -6.8538 11.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4748 -131.7651 -94.8346 14.2209 20.6220 -18.0446

JOB |

Energies

Energy Value Units
SCF Done: -1669.37212465 Eh
Zero-point correction 0.538360 Eh
Thermal correction to Energy 0.570982 Eh
Thermal correction to Enthalpy 0.571926 Eh
Thermal correction to Gibbs Free Energy 0.472604 Eh
Sum of electronic and zero-point Energies -1668.833765 Eh
Sum of electronic and thermal Energies -1668.801143 Eh
Sum of electronic and thermal Enthalpies -1668.800199 Eh
Sum of electronic and thermal Free Energies -1668.899520 Eh

Spin

S^2

S**2 before annihilation = 2.0278

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9472 8.0498 -6.8538 11.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4748 -131.7650 -94.8346 14.2209 20.6220 -18.0446

Report data Creative Commons License
This HTML file Creative Commons License