GENERAL INFO

Title: 08_[HH]
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120443
Program: Gaussian 16 ES64L-G16RevB.01
Author: Sciortino, Giuseppe
Formula: C20H21IrNO2P
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: -1425.94679830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1575 9.3219 2.8500 10.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4326 -150.9797 -178.5445 -8.0189 -9.4789 -4.1933

JOB |

Energies

Energy Value Units
SCF Done: -1425.94679830 Eh
Zero-point correction 0.358871 Eh
Thermal correction to Energy 0.382401 Eh
Thermal correction to Enthalpy 0.383345 Eh
Thermal correction to Gibbs Free Energy 0.307543 Eh
Sum of electronic and zero-point Energies -1425.587927 Eh
Sum of electronic and thermal Energies -1425.564397 Eh
Sum of electronic and thermal Enthalpies -1425.563453 Eh
Sum of electronic and thermal Free Energies -1425.639256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1575 9.3219 2.8501 10.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4326 -150.9798 -178.5445 -8.0189 -9.4789 -4.1933

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