GENERAL INFO

Title: 07_Ir-NH3_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251533
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pikulova, Petra
Formula: C20H43IrN2P2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -1683.56285653 Eh

Spin

S^2

S**2 before annihilation = 0.7630

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7051 -0.3719 -0.1931 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9783 -179.3511 -145.3024 0.3874 -0.1768 1.0784

JOB |

Energies

Energy Value Units
SCF Done: -1683.56285653 Eh
Zero-point correction 0.607075 Eh
Thermal correction to Energy 0.641158 Eh
Thermal correction to Enthalpy 0.642102 Eh
Thermal correction to Gibbs Free Energy 0.545787 Eh
Sum of electronic and zero-point Energies -1682.955782 Eh
Sum of electronic and thermal Energies -1682.921699 Eh
Sum of electronic and thermal Enthalpies -1682.920755 Eh
Sum of electronic and thermal Free Energies -1683.017070 Eh

Spin

S^2

S**2 before annihilation = 0.7630

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7051 -0.3719 -0.1931 2.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9783 -179.3511 -145.3024 0.3874 -0.1768 1.0784

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