GENERAL INFO

Title: /DCM/ActiveCatalyst/IrH2DCMH2IMesPPh3 IrH2DCMH2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451706
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C40H45Cl2IrN2P
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: -3027.11841378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3852 1.6479 0.0121 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1148 -243.4038 -276.6221 0.6730 8.8661 4.0397

JOB |

Energies

Energy Value Units
SCF Done: -3027.11841378 Eh
Zero-point correction 0.738347 Eh
Thermal correction to Energy 0.787360 Eh
Thermal correction to Enthalpy 0.788304 Eh
Thermal correction to Gibbs Free Energy 0.650688 Eh
Sum of electronic and zero-point Energies -3026.380067 Eh
Sum of electronic and thermal Energies -3026.331054 Eh
Sum of electronic and thermal Enthalpies -3026.330110 Eh
Sum of electronic and thermal Free Energies -3026.467726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3852 1.6478 0.0121 1.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1147 -243.4037 -276.6222 0.6730 8.8661 4.0397

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