GENERAL INFO

Title: /DCM/PhNO2/IrHH2PhNO2IMesPPh3 IrHH2PhNO2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451766
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C45H46IrN3O2P
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: -2503.04410773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7286 -1.8956 1.3723 2.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6151 -266.9325 -281.6953 2.1722 -6.0190 3.5501

JOB |

Energies

Energy Value Units
SCF Done: -2503.04410773 Eh
Zero-point correction 0.792993 Eh
Thermal correction to Energy 0.843687 Eh
Thermal correction to Enthalpy 0.844631 Eh
Thermal correction to Gibbs Free Energy 0.705812 Eh
Sum of electronic and zero-point Energies -2502.251115 Eh
Sum of electronic and thermal Energies -2502.200420 Eh
Sum of electronic and thermal Enthalpies -2502.199476 Eh
Sum of electronic and thermal Free Energies -2502.338296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7285 -1.8955 1.3723 2.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.6153 -266.9324 -281.6952 2.1723 -6.0192 3.5501

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