GENERAL INFO

Title: /DCM/PhNO2/IrH2PhNO2IMesPPh3 IrH2PhNO2IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451760
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: -2503.04379823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3061 -0.2078 1.4688 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3470 -261.4518 -297.1793 5.6106 -2.5075 -4.3442

JOB |

Energies

Energy Value Units
SCF Done: -2503.04379823 Eh
Zero-point correction 0.794591 Eh
Thermal correction to Energy 0.845667 Eh
Thermal correction to Enthalpy 0.846611 Eh
Thermal correction to Gibbs Free Energy 0.705979 Eh
Sum of electronic and zero-point Energies -2502.249207 Eh
Sum of electronic and thermal Energies -2502.198131 Eh
Sum of electronic and thermal Enthalpies -2502.197187 Eh
Sum of electronic and thermal Free Energies -2502.337819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3061 -0.2078 1.4687 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3470 -261.4518 -297.1793 5.6106 -2.5076 -4.3442

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