GENERAL INFO

Title: /DCM/PhNO2/IrH2PhNO22IMesPPh3 IrH2PhNO22IMesPPh3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451758
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C51H51IrN4O4P
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: -2939.89782388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -1.1152 -2.4916 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6168 -318.1295 -330.0103 2.2942 -0.9679 10.0125

JOB |

Energies

Energy Value Units
SCF Done: -2939.89782388 Eh
Zero-point correction 0.898773 Eh
Thermal correction to Energy 0.958595 Eh
Thermal correction to Enthalpy 0.959539 Eh
Thermal correction to Gibbs Free Energy 0.799249 Eh
Sum of electronic and zero-point Energies -2938.999051 Eh
Sum of electronic and thermal Energies -2938.939229 Eh
Sum of electronic and thermal Enthalpies -2938.938284 Eh
Sum of electronic and thermal Free Energies -2939.098574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -1.1152 -2.4913 2.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6160 -318.1296 -330.0106 2.2938 -0.9676 10.0124

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