GENERAL INFO

Title: Ir-C
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68820
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C33H21F3IrN3
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: -1839.07654147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 -14.5417 -0.0050 14.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1070 -244.6161 -219.1392 0.0110 0.0127 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -1839.07654147 Eh
Zero-point correction 0.455890 Eh
Thermal correction to Energy 0.487207 Eh
Thermal correction to Enthalpy 0.488151 Eh
Thermal correction to Gibbs Free Energy 0.392517 Eh
Sum of electronic and zero-point Energies -1838.620652 Eh
Sum of electronic and thermal Energies -1838.589334 Eh
Sum of electronic and thermal Enthalpies -1838.588390 Eh
Sum of electronic and thermal Free Energies -1838.684025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0118 -14.5417 -0.0050 14.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1071 -244.6161 -219.1392 0.0110 0.0126 0.0196

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