GENERAL INFO

Title: /DCM/PhMeIm/IrH2MePhIm2IMesPPh3 IrH2MePhIm2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451744
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C59H61IrN6P
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: -3059.56644828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9356 2.1523 5.0072 5.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.1871 -357.3792 -347.1325 5.2080 4.0219 5.4054

JOB |

Energies

Energy Value Units
SCF Done: -3059.56644828 Eh
Zero-point correction 1.056276 Eh
Thermal correction to Energy 1.120150 Eh
Thermal correction to Enthalpy 1.121094 Eh
Thermal correction to Gibbs Free Energy 0.957184 Eh
Sum of electronic and zero-point Energies -3058.510173 Eh
Sum of electronic and thermal Energies -3058.446298 Eh
Sum of electronic and thermal Enthalpies -3058.445354 Eh
Sum of electronic and thermal Free Energies -3058.609264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9356 2.1523 5.0072 5.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-310.1870 -357.3791 -347.1325 5.2082 4.0220 5.4053

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