GENERAL INFO

Title: /CHCl3/PhCO2Me/IrH2CHCl3PhCO2MeIMesPPh3 IrH2CHCl3PhCO2MeIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451842
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H50Cl3IrN2O2P
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: -3945.74669580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 -0.6052 -1.6023 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5740 -319.3995 -295.0630 8.7771 -1.0517 -5.0533

JOB |

Energies

Energy Value Units
SCF Done: -3945.74669580 Eh
Zero-point correction 0.856776 Eh
Thermal correction to Energy 0.916054 Eh
Thermal correction to Enthalpy 0.916998 Eh
Thermal correction to Gibbs Free Energy 0.757830 Eh
Sum of electronic and zero-point Energies -3944.889920 Eh
Sum of electronic and thermal Energies -3944.830642 Eh
Sum of electronic and thermal Enthalpies -3944.829698 Eh
Sum of electronic and thermal Free Energies -3944.988865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8642 -0.6052 -1.6023 1.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.5740 -319.3995 -295.0630 8.7771 -1.0517 -5.0533

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