GENERAL INFO

Title: /DCM/PhNO2/IrH2PhNO2IMesPPh3_CHTS IrH2PhNO2IMesPPh3_CHTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451764
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C45H46IrN3O2P
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: -2503.01375263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 -1.2647 2.4442 2.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5854 -258.8140 -289.9226 3.0626 -15.0025 -4.4363

JOB |

Energies

Energy Value Units
SCF Done: -2503.01375263 Eh
Zero-point correction 0.790695 Eh
Thermal correction to Energy 0.841064 Eh
Thermal correction to Enthalpy 0.842008 Eh
Thermal correction to Gibbs Free Energy 0.703103 Eh
Sum of electronic and zero-point Energies -2502.223058 Eh
Sum of electronic and thermal Energies -2502.172689 Eh
Sum of electronic and thermal Enthalpies -2502.171744 Eh
Sum of electronic and thermal Free Energies -2502.310650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1432 -1.2647 2.4443 2.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.5851 -258.8138 -289.9223 3.0626 -15.0026 -4.4363

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