GENERAL INFO

Title: /DCM/PhPz/IrH2PhPzIMesPPh3 IrH2PhPzIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451790
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H49IrN4P
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: -2523.55083078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1049 -1.7664 3.0029 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1357 -282.2828 -286.3050 -3.4395 -12.5735 1.6065

JOB |

Energies

Energy Value Units
SCF Done: -2523.55083078 Eh
Zero-point correction 0.843577 Eh
Thermal correction to Energy 0.895931 Eh
Thermal correction to Enthalpy 0.896875 Eh
Thermal correction to Gibbs Free Energy 0.752814 Eh
Sum of electronic and zero-point Energies -2522.707253 Eh
Sum of electronic and thermal Energies -2522.654900 Eh
Sum of electronic and thermal Enthalpies -2522.653956 Eh
Sum of electronic and thermal Free Energies -2522.798016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1050 -1.7664 3.0029 4.0704

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.1357 -282.2828 -286.3050 -3.4395 -12.5736 1.6065

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