GENERAL INFO

Title: /CHCl3/ActiveCatalyst/IrH2CHCl3IMesPPh3/IrH2CHCl3IMesPPh3_higher_E IrH2CHCl3IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451829
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: -3485.51862329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1022 -0.2383 -0.1397 2.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6981 -252.4486 -281.1629 -1.5133 4.5681 2.6017

JOB |

Energies

Energy Value Units
SCF Done: -3485.51862329 Eh
Zero-point correction 0.711356 Eh
Thermal correction to Energy 0.760701 Eh
Thermal correction to Enthalpy 0.761646 Eh
Thermal correction to Gibbs Free Energy 0.622184 Eh
Sum of electronic and zero-point Energies -3484.807267 Eh
Sum of electronic and thermal Energies -3484.757922 Eh
Sum of electronic and thermal Enthalpies -3484.756978 Eh
Sum of electronic and thermal Free Energies -3484.896439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1022 -0.2383 -0.1397 2.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.6981 -252.4485 -281.1629 -1.5132 4.5680 2.6017

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