GENERAL INFO

Title: /DCM/PhPy/IrH2DCMPhPyIMesPPh3 IrH2DCMPhPyIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451798
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C51H52Cl2IrN3P
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: -3505.36261006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2530 1.5557 -0.6910 2.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.5306 -309.9544 -327.3799 5.4800 4.1654 -0.2686

JOB |

Energies

Energy Value Units
SCF Done: -3505.36261006 Eh
Zero-point correction 0.893448 Eh
Thermal correction to Energy 0.951377 Eh
Thermal correction to Enthalpy 0.952322 Eh
Thermal correction to Gibbs Free Energy 0.797241 Eh
Sum of electronic and zero-point Energies -3504.469163 Eh
Sum of electronic and thermal Energies -3504.411233 Eh
Sum of electronic and thermal Enthalpies -3504.410288 Eh
Sum of electronic and thermal Free Energies -3504.565369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2530 1.5557 -0.6910 2.1137

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.5305 -309.9542 -327.3797 5.4800 4.1655 -0.2686

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