GENERAL INFO

Title: Ir-D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68818
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C33H18F6IrN3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -2136.80196629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 -13.2684 -0.0033 13.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2350 -248.0988 -246.2554 -0.0021 -0.0089 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -2136.80196629 Eh
Zero-point correction 0.431674 Eh
Thermal correction to Energy 0.465580 Eh
Thermal correction to Enthalpy 0.466524 Eh
Thermal correction to Gibbs Free Energy 0.365126 Eh
Sum of electronic and zero-point Energies -2136.370292 Eh
Sum of electronic and thermal Energies -2136.336386 Eh
Sum of electronic and thermal Enthalpies -2136.335442 Eh
Sum of electronic and thermal Free Energies -2136.436840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0117 -13.2684 -0.0033 13.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.2350 -248.0987 -246.2554 -0.0020 -0.0089 -0.0015

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