GENERAL INFO

Title: 03_Ir-N3_solv
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251540
Program: Gaussian 16 ES64L-G16RevC.01
Author: Pikulova, Petra
Formula: C20H40IrN4P2
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: -1791.27071706 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9079 -0.1622 5.4028 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2032 -199.0149 -214.4905 0.6935 -5.5755 0.5661

JOB |

Energies

Energy Value Units
SCF Done: -1791.27071706 Eh
Zero-point correction 0.579550 Eh
Thermal correction to Energy 0.614791 Eh
Thermal correction to Enthalpy 0.615735 Eh
Thermal correction to Gibbs Free Energy 0.515577 Eh
Sum of electronic and zero-point Energies -1790.691167 Eh
Sum of electronic and thermal Energies -1790.655926 Eh
Sum of electronic and thermal Enthalpies -1790.654982 Eh
Sum of electronic and thermal Free Energies -1790.755140 Eh

Spin

S^2

S**2 before annihilation = 0.7611

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9079 -0.1622 5.4028 5.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2032 -199.0149 -214.4906 0.6935 -5.5755 0.5661

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