GENERAL INFO

Title: /DCM/PhOx/IrH2PhOxIMesPPh3_CHTS IrH2PhOxIMesPPh3_CHTS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451780
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H50IrN3OP
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: -2544.61079197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4995 -1.0969 0.8692 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1359 -279.0499 -290.5738 0.1909 11.1307 -0.8071

JOB |

Energies

Energy Value Units
SCF Done: -2544.61079197 Eh
Zero-point correction 0.851677 Eh
Thermal correction to Energy 0.903538 Eh
Thermal correction to Enthalpy 0.904482 Eh
Thermal correction to Gibbs Free Energy 0.763852 Eh
Sum of electronic and zero-point Energies -2543.759115 Eh
Sum of electronic and thermal Energies -2543.707254 Eh
Sum of electronic and thermal Enthalpies -2543.706310 Eh
Sum of electronic and thermal Free Energies -2543.846940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4994 -1.0969 0.8692 2.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.1365 -279.0500 -290.5739 0.1909 11.1307 -0.8071

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