GENERAL INFO

Title: /CHCl3/ActiveCatalyst/IrH2CHCl32IMesPPh3 IrH2CHCl32IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451827
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C41H43Cl6IrN2P
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: -4904.83793069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 0.4160 -0.5991 0.8282

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0952 -292.7578 -327.8641 -2.3240 0.8766 3.5739

JOB |

Energies

Energy Value Units
SCF Done: -4904.83793069 Eh
Zero-point correction 0.733302 Eh
Thermal correction to Energy 0.788488 Eh
Thermal correction to Enthalpy 0.789432 Eh
Thermal correction to Gibbs Free Energy 0.638262 Eh
Sum of electronic and zero-point Energies -4904.104629 Eh
Sum of electronic and thermal Energies -4904.049443 Eh
Sum of electronic and thermal Enthalpies -4904.048499 Eh
Sum of electronic and thermal Free Energies -4904.199669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3923 0.4160 -0.5991 0.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.0952 -292.7577 -327.8638 -2.3239 0.8767 3.5739

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