GENERAL INFO

Title: 01_Ir-NH2_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251543
Program: Gaussian 16 ES64L-G16RevB.01
Author: Pikulova, Petra
Formula: C20H42IrN2P2
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: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -1683.09325779 Eh

Spin

S^2

S**2 before annihilation = 0.7567

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 -0.0491 -0.0129 0.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9270 -194.2544 -176.8298 0.6010 -0.3412 0.3397

JOB |

Energies

Energy Value Units
SCF Done: -1683.09325779 Eh
Zero-point correction 0.592171 Eh
Thermal correction to Energy 0.625935 Eh
Thermal correction to Enthalpy 0.626879 Eh
Thermal correction to Gibbs Free Energy 0.530939 Eh
Sum of electronic and zero-point Energies -1682.501086 Eh
Sum of electronic and thermal Energies -1682.467323 Eh
Sum of electronic and thermal Enthalpies -1682.466379 Eh
Sum of electronic and thermal Free Energies -1682.562318 Eh

Spin

S^2

S**2 before annihilation = 0.7567

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 -0.0491 -0.0129 0.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9269 -194.2544 -176.8298 0.6010 -0.3412 0.3397

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