GENERAL INFO

Title: /CHCl3/PhAc/IrH2CHCl3PhAcIMesPPh3 IrH2CHCl3PhAcIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451833
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C48H50Cl3IrN2OP
Calculation type: Geometry optimization Minimum
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: -3870.50268504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7513 -0.7595 -0.1178 2.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3875 -309.6350 -330.6533 -6.8998 13.8918 -3.1168

JOB |

Energies

Energy Value Units
SCF Done: -3870.50268504 Eh
Zero-point correction 0.851334 Eh
Thermal correction to Energy 0.909524 Eh
Thermal correction to Enthalpy 0.910469 Eh
Thermal correction to Gibbs Free Energy 0.754793 Eh
Sum of electronic and zero-point Energies -3869.651351 Eh
Sum of electronic and thermal Energies -3869.593161 Eh
Sum of electronic and thermal Enthalpies -3869.592216 Eh
Sum of electronic and thermal Free Energies -3869.747892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7513 -0.7595 -0.1178 2.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3876 -309.6351 -330.6533 -6.8998 13.8917 -3.1168

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