GENERAL INFO

Title: /DCM/PhOx/IrH2PhOx2IMesPPh3 IrH2PhOx2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451774
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C57H59IrN4O2P
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: -3023.07391495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 1.1482 2.2276 3.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1990 -350.3005 -331.9270 2.8443 -9.7217 1.0407

JOB |

Energies

Energy Value Units
SCF Done: -3023.07391495 Eh
Zero-point correction 1.022385 Eh
Thermal correction to Energy 1.084289 Eh
Thermal correction to Enthalpy 1.085233 Eh
Thermal correction to Gibbs Free Energy 0.923042 Eh
Sum of electronic and zero-point Energies -3022.051530 Eh
Sum of electronic and thermal Energies -3021.989626 Eh
Sum of electronic and thermal Enthalpies -3021.988682 Eh
Sum of electronic and thermal Free Energies -3022.150873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9603 1.1482 2.2276 3.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.1992 -350.3005 -331.9272 2.8444 -9.7218 1.0408

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