GENERAL INFO

Title: /DCM/PhCO2Me/IrH2PhCO2MeIMesPPh3 IrH2PhCO2MeIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451728
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C47H49IrN2O2P
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: -2526.42183490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0825 1.8578 -2.6398 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9162 -274.1688 -284.8157 0.6752 3.0356 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -2526.42183490 Eh
Zero-point correction 0.834577 Eh
Thermal correction to Energy 0.887881 Eh
Thermal correction to Enthalpy 0.888825 Eh
Thermal correction to Gibbs Free Energy 0.742500 Eh
Sum of electronic and zero-point Energies -2525.587258 Eh
Sum of electronic and thermal Energies -2525.533954 Eh
Sum of electronic and thermal Enthalpies -2525.533009 Eh
Sum of electronic and thermal Free Energies -2525.679335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0825 1.8578 -2.6398 3.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.9163 -274.1688 -284.8157 0.6752 3.0356 0.2647

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