GENERAL INFO

Title: /DCM/PhPm/IrH2PhPmIMesPPh3_rotTS IrH2PhPmIMesPPh3_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451818
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: -2561.66600834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2460 -1.6065 -2.2688 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.0248 -275.5172 -272.4217 -5.2581 -14.5892 1.4647

JOB |

Energies

Energy Value Units
SCF Done: -2561.66600834 Eh
Zero-point correction 0.849319 Eh
Thermal correction to Energy 0.901592 Eh
Thermal correction to Enthalpy 0.902537 Eh
Thermal correction to Gibbs Free Energy 0.759637 Eh
Sum of electronic and zero-point Energies -2560.816690 Eh
Sum of electronic and thermal Energies -2560.764416 Eh
Sum of electronic and thermal Enthalpies -2560.763472 Eh
Sum of electronic and thermal Free Energies -2560.906371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2459 -1.6065 -2.2689 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.0245 -275.5169 -272.4213 -5.2582 -14.5893 1.4647

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