GENERAL INFO

Title: /CHCl3/PhOx/IrH2CHCl3PhOxIMesPPh3 IrH2CHCl3PhOxIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C49H51Cl3IrN3OP
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: -3963.96805264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3460 -0.6520 -0.5636 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1022 -321.8837 -318.5677 -10.6003 10.5700 1.2057

JOB |

Energies

Energy Value Units
SCF Done: -3963.96805264 Eh
Zero-point correction 0.878116 Eh
Thermal correction to Energy 0.936506 Eh
Thermal correction to Enthalpy 0.937451 Eh
Thermal correction to Gibbs Free Energy 0.780856 Eh
Sum of electronic and zero-point Energies -3963.089937 Eh
Sum of electronic and thermal Energies -3963.031546 Eh
Sum of electronic and thermal Enthalpies -3963.030602 Eh
Sum of electronic and thermal Free Energies -3963.187197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3460 -0.6520 -0.5636 2.4993

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.1019 -321.8835 -318.5675 -10.6002 10.5700 1.2057

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