GENERAL INFO

Title: Ir-A
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68824
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C34H24IrN4
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: 1 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: -1634.11429638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8539 -0.6990 -12.4326 12.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3397 -194.4443 -178.0660 4.3416 1.1175 1.3963

JOB |

Energies

Energy Value Units
SCF Done: -1634.11429638 Eh
Zero-point correction 0.495808 Eh
Thermal correction to Energy 0.525001 Eh
Thermal correction to Enthalpy 0.525945 Eh
Thermal correction to Gibbs Free Energy 0.435749 Eh
Sum of electronic and zero-point Energies -1633.618488 Eh
Sum of electronic and thermal Energies -1633.589296 Eh
Sum of electronic and thermal Enthalpies -1633.588351 Eh
Sum of electronic and thermal Free Energies -1633.678547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8539 -0.6990 -12.4326 12.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3396 -194.4443 -178.0660 4.3416 1.1175 1.3962

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