GENERAL INFO

Title: /DCM/PhAc/IrH2PhAcIMesPPh3 IrH2PhAcIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451718
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C47H49IrN2OP
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: -2451.17978938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5754 1.8331 -1.4762 4.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6598 -267.5769 -285.8083 -1.4467 10.9328 -1.1550

JOB |

Energies

Energy Value Units
SCF Done: -2451.17978938 Eh
Zero-point correction 0.829953 Eh
Thermal correction to Energy 0.881816 Eh
Thermal correction to Enthalpy 0.882760 Eh
Thermal correction to Gibbs Free Energy 0.740988 Eh
Sum of electronic and zero-point Energies -2450.349837 Eh
Sum of electronic and thermal Energies -2450.297973 Eh
Sum of electronic and thermal Enthalpies -2450.297029 Eh
Sum of electronic and thermal Free Energies -2450.438802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5754 1.8331 -1.4762 4.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6598 -267.5769 -285.8083 -1.4467 10.9328 -1.1550

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