GENERAL INFO

Title: /DCM/PhPy/IrH2PhPyIMesPPh3 IrH2PhPyIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451802
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C50H50IrN3P
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2545.64342768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 -2.1864 -3.4403 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3653 -289.5419 -284.4965 1.6935 -12.0464 0.4845

JOB |

Energies

Energy Value Units
SCF Done: -2545.64342768 Eh
Zero-point correction 0.861638 Eh
Thermal correction to Energy 0.914660 Eh
Thermal correction to Enthalpy 0.915604 Eh
Thermal correction to Gibbs Free Energy 0.769454 Eh
Sum of electronic and zero-point Energies -2544.781790 Eh
Sum of electronic and thermal Energies -2544.728768 Eh
Sum of electronic and thermal Enthalpies -2544.727824 Eh
Sum of electronic and thermal Free Energies -2544.873974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8382 -2.1864 -3.4403 4.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3652 -289.5418 -284.4964 1.6935 -12.0464 0.4845

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