GENERAL INFO

Title: /CHCl3/PhPm/IrH2CHCl3PhPmIMesPPh3 IrH2CHCl3PhPmIMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451889
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C50H50Cl3IrN4P
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: -3980.99776159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 -1.9130 0.1779 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8946 -317.3247 -343.0770 5.6365 -2.3592 -1.8452

JOB |

Energies

Energy Value Units
SCF Done: -3980.99776159 Eh
Zero-point correction 0.871500 Eh
Thermal correction to Energy 0.930551 Eh
Thermal correction to Enthalpy 0.931495 Eh
Thermal correction to Gibbs Free Energy 0.772933 Eh
Sum of electronic and zero-point Energies -3980.126262 Eh
Sum of electronic and thermal Energies -3980.067211 Eh
Sum of electronic and thermal Enthalpies -3980.066266 Eh
Sum of electronic and thermal Free Energies -3980.224828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1048 -1.9130 0.1779 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-314.8944 -317.3248 -343.0768 5.6367 -2.3590 -1.8452

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