GENERAL INFO

Title: /DCM/PhOx/IrHH2PhOxIMesPPh3 IrHH2PhOxIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451782
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H50IrN3OP
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: -2544.63788646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6170 2.4156 0.8640 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.3638 -273.5265 -286.7158 5.7858 16.7414 13.7751

JOB |

Energies

Energy Value Units
SCF Done: -2544.63788646 Eh
Zero-point correction 0.854023 Eh
Thermal correction to Energy 0.906159 Eh
Thermal correction to Enthalpy 0.907103 Eh
Thermal correction to Gibbs Free Energy 0.765189 Eh
Sum of electronic and zero-point Energies -2543.783864 Eh
Sum of electronic and thermal Energies -2543.731727 Eh
Sum of electronic and thermal Enthalpies -2543.730783 Eh
Sum of electronic and thermal Free Energies -2543.872698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6170 2.4156 0.8640 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.3635 -273.5264 -286.7155 5.7859 16.7415 13.7751

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