GENERAL INFO

Title: /DCM/PhNO2/IrH2DCMPhNO2IMesPPh3 IrH2DCMPhNO2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451756
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C46H48Cl2IrN3O2P
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: -3462.78130283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1636 0.2757 1.3666 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9503 -300.4277 -300.5520 -3.5821 25.0170 4.2611

JOB |

Energies

Energy Value Units
SCF Done: -3462.78130283 Eh
Zero-point correction 0.826301 Eh
Thermal correction to Energy 0.882304 Eh
Thermal correction to Enthalpy 0.883248 Eh
Thermal correction to Gibbs Free Energy 0.730965 Eh
Sum of electronic and zero-point Energies -3461.955002 Eh
Sum of electronic and thermal Energies -3461.898999 Eh
Sum of electronic and thermal Enthalpies -3461.898054 Eh
Sum of electronic and thermal Free Energies -3462.050338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1636 0.2757 1.3666 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.9504 -300.4277 -300.5521 -3.5821 25.0172 4.2611

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