GENERAL INFO

Title: /DCM/PhMeIm/IrH2DCMMePhImIMesPPh3 IrH2DCMMePhImIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451742
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C50H53Cl2IrN4P
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: -3522.62798671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8280 2.1079 -2.7007 4.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5282 -314.1425 -315.9338 -10.5802 -17.8652 -2.8546

JOB |

Energies

Energy Value Units
SCF Done: -3522.62798671 Eh
Zero-point correction 0.904429 Eh
Thermal correction to Energy 0.962873 Eh
Thermal correction to Enthalpy 0.963817 Eh
Thermal correction to Gibbs Free Energy 0.809145 Eh
Sum of electronic and zero-point Energies -3521.723558 Eh
Sum of electronic and thermal Energies -3521.665113 Eh
Sum of electronic and thermal Enthalpies -3521.664169 Eh
Sum of electronic and thermal Free Energies -3521.818842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8280 2.1078 -2.7007 4.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5279 -314.1424 -315.9338 -10.5804 -17.8650 -2.8546

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