GENERAL INFO

Title: /DCM/PhMeIm/IrH2MePhImIMesPPh3_rotTS IrH2MePhImIMesPPh3_rotTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451748
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H51IrN4P
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: -2562.88494140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5693 -2.6127 1.7400 5.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3763 -276.3929 -303.3918 6.7460 -3.7314 -8.7373

JOB |

Energies

Energy Value Units
SCF Done: -2562.88494140 Eh
Zero-point correction 0.871982 Eh
Thermal correction to Energy 0.924791 Eh
Thermal correction to Enthalpy 0.925735 Eh
Thermal correction to Gibbs Free Energy 0.783569 Eh
Sum of electronic and zero-point Energies -2562.012959 Eh
Sum of electronic and thermal Energies -2561.960151 Eh
Sum of electronic and thermal Enthalpies -2561.959207 Eh
Sum of electronic and thermal Free Energies -2562.101372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5693 -2.6127 1.7400 5.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3763 -276.3931 -303.3918 6.7461 -3.7314 -8.7372

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