GENERAL INFO

Title: /DCM/PhPm/IrH2PhPm2IMesPPh3 IrH2PhPm2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451814
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C59H57IrN6P
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: -3057.13591124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 1.7012 2.1610 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0515 -349.0842 -326.6783 1.2190 14.8471 5.4388

JOB |

Energies

Energy Value Units
SCF Done: -3057.13591124 Eh
Zero-point correction 1.010344 Eh
Thermal correction to Energy 1.072697 Eh
Thermal correction to Enthalpy 1.073641 Eh
Thermal correction to Gibbs Free Energy 0.912025 Eh
Sum of electronic and zero-point Energies -3056.125567 Eh
Sum of electronic and thermal Energies -3056.063214 Eh
Sum of electronic and thermal Enthalpies -3056.062270 Eh
Sum of electronic and thermal Free Energies -3056.223886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3815 1.7013 2.1610 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-360.0516 -349.0843 -326.6782 1.2191 14.8470 5.4389

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