GENERAL INFO

Title: Ir-B
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/68822
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: C33H24IrN3
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: -1541.34146568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -10.1840 -0.0027 10.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0500 -209.9342 -206.0739 0.0007 0.0515 0.0454

JOB |

Energies

Energy Value Units
SCF Done: -1541.34146568 Eh
Zero-point correction 0.480653 Eh
Thermal correction to Energy 0.509283 Eh
Thermal correction to Enthalpy 0.510227 Eh
Thermal correction to Gibbs Free Energy 0.420884 Eh
Sum of electronic and zero-point Energies -1540.860812 Eh
Sum of electronic and thermal Energies -1540.832183 Eh
Sum of electronic and thermal Enthalpies -1540.831239 Eh
Sum of electronic and thermal Free Energies -1540.920581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 -10.1840 -0.0027 10.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.0500 -209.9342 -206.0740 0.0007 0.0515 0.0454

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