GENERAL INFO

Title: 06_[py]
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120441
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C25H24IrN2O2P
Calculation type: Geometry optimization Minimum
Method(s): B3LYP AsymmetricIE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -1673.10850191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0410 9.4325 3.7832 10.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5085 -183.5166 -187.5288 4.7719 -11.7588 -1.2303

JOB |

Energies

Energy Value Units
SCF Done: -1673.10850191 Eh
Zero-point correction 0.433728 Eh
Thermal correction to Energy 0.461937 Eh
Thermal correction to Enthalpy 0.462881 Eh
Thermal correction to Gibbs Free Energy 0.375537 Eh
Sum of electronic and zero-point Energies -1672.674774 Eh
Sum of electronic and thermal Energies -1672.646565 Eh
Sum of electronic and thermal Enthalpies -1672.645621 Eh
Sum of electronic and thermal Free Energies -1672.732965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0410 9.4325 3.7832 10.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5085 -183.5166 -187.5288 4.7719 -11.7588 -1.2303

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