GENERAL INFO

Title: /CHCl3/PhPy/IrH2CHCl3PhPyIMesPPh3 IrH2CHCl3PhPyIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451881
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C51H51Cl3IrN3P
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: -3964.95531366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1390 -0.5449 -0.2417 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.5067 -327.7772 -314.3107 3.3845 4.9482 1.9524

JOB |

Energies

Energy Value Units
SCF Done: -3964.95531366 Eh
Zero-point correction 0.883652 Eh
Thermal correction to Energy 0.942438 Eh
Thermal correction to Enthalpy 0.943383 Eh
Thermal correction to Gibbs Free Energy 0.785897 Eh
Sum of electronic and zero-point Energies -3964.071662 Eh
Sum of electronic and thermal Energies -3964.012875 Eh
Sum of electronic and thermal Enthalpies -3964.011931 Eh
Sum of electronic and thermal Free Energies -3964.169416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1390 -0.5449 -0.2417 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.5067 -327.7772 -314.3107 3.3845 4.9482 1.9524

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