GENERAL INFO

Title: /CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3 IrH2CHCl3IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451897
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H42Cl3IrN2P
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: -3485.52031224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 -0.3012 -0.5449 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5302 -254.2035 -283.2953 0.7236 -2.7156 6.3572

JOB |

Energies

Energy Value Units
SCF Done: -3485.52031224 Eh
Zero-point correction 0.711104 Eh
Thermal correction to Energy 0.760418 Eh
Thermal correction to Enthalpy 0.761362 Eh
Thermal correction to Gibbs Free Energy 0.623150 Eh
Sum of electronic and zero-point Energies -3484.809208 Eh
Sum of electronic and thermal Energies -3484.759894 Eh
Sum of electronic and thermal Enthalpies -3484.758950 Eh
Sum of electronic and thermal Free Energies -3484.897163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 -0.3012 -0.5449 2.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.5302 -254.2035 -283.2953 0.7237 -2.7157 6.3572

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