GENERAL INFO

Title: /DCM/ActiveCatalyst/IrH2DCM2IMesPPh3 IrH2DCM2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451702
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C41H45Cl4IrN2P
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: -3985.66067547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7462 -0.0294 -0.6668 1.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4337 -271.4546 -304.1587 -4.4100 -2.4397 5.5188

JOB |

Energies

Energy Value Units
SCF Done: -3985.66067547 Eh
Zero-point correction 0.752620 Eh
Thermal correction to Energy 0.805656 Eh
Thermal correction to Enthalpy 0.806600 Eh
Thermal correction to Gibbs Free Energy 0.660029 Eh
Sum of electronic and zero-point Energies -3984.908056 Eh
Sum of electronic and thermal Energies -3984.855019 Eh
Sum of electronic and thermal Enthalpies -3984.854075 Eh
Sum of electronic and thermal Free Energies -3985.000647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7461 -0.0294 -0.6668 1.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.4332 -271.4543 -304.1584 -4.4100 -2.4396 5.5188

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