GENERAL INFO

Title: /DCM/PhPz/IrH2PhPz2IMesPPh3 IrH2PhPz2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451788
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C57H57IrN6P
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: -2980.87990256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 -1.2779 2.5868 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5531 -344.0697 -344.4462 4.2900 -7.6445 2.2755

JOB |

Energies

Energy Value Units
SCF Done: -2980.87990256 Eh
Zero-point correction 0.999153 Eh
Thermal correction to Energy 1.060091 Eh
Thermal correction to Enthalpy 1.061035 Eh
Thermal correction to Gibbs Free Energy 0.902801 Eh
Sum of electronic and zero-point Energies -2979.880750 Eh
Sum of electronic and thermal Energies -2979.819812 Eh
Sum of electronic and thermal Enthalpies -2979.818867 Eh
Sum of electronic and thermal Free Energies -2979.977102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2103 -1.2778 2.5868 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.5515 -344.0689 -344.4458 4.2901 -7.6444 2.2755

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