GENERAL INFO

Title: /DCM/PhPz/IrH2DCMPhPzIMesPPh3 IrH2DCMPhPzIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451786
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H51Cl2IrN4P
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: -3483.27952817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6664 -0.0433 -2.1295 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3968 -311.7309 -310.7844 -6.0207 -6.8216 -1.0299

JOB |

Energies

Energy Value Units
SCF Done: -3483.27952817 Eh
Zero-point correction 0.875613 Eh
Thermal correction to Energy 0.932563 Eh
Thermal correction to Enthalpy 0.933507 Eh
Thermal correction to Gibbs Free Energy 0.781967 Eh
Sum of electronic and zero-point Energies -3482.403915 Eh
Sum of electronic and thermal Energies -3482.346965 Eh
Sum of electronic and thermal Enthalpies -3482.346021 Eh
Sum of electronic and thermal Free Energies -3482.497561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6663 -0.0433 -2.1295 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.3968 -311.7309 -310.7844 -6.0207 -6.8216 -1.0300

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