GENERAL INFO

Title: /DCM/PhPm/IrH2PhPmIMesPPh3_CHTS IrH2PhPmIMesPPh3_CHTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451820
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H49IrN4P
Calculation type: Geometry optimization TS
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: -2561.65204764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0571 -1.1753 0.5752 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8091 -284.9462 -283.9569 -2.7005 19.8072 1.1534

JOB |

Energies

Energy Value Units
SCF Done: -2561.65204764 Eh
Zero-point correction 0.845729 Eh
Thermal correction to Energy 0.897982 Eh
Thermal correction to Enthalpy 0.898926 Eh
Thermal correction to Gibbs Free Energy 0.755022 Eh
Sum of electronic and zero-point Energies -2560.806319 Eh
Sum of electronic and thermal Energies -2560.754066 Eh
Sum of electronic and thermal Enthalpies -2560.753122 Eh
Sum of electronic and thermal Free Energies -2560.897025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0571 -1.1753 0.5752 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.8091 -284.9462 -283.9569 -2.7005 19.8072 1.1534

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