GENERAL INFO

Title: /CP_dppf_pathway/C_io Ni_e2-PhPOOMe2dppf_io_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478219
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C42H39FeNiO3P3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -5643.35833997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2514 -2.9429 -1.0041 3.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2667 -319.7696 -304.7846 -6.8047 2.6412 -11.0810

JOB |

Energies

Energy Value Units
SCF Done: -5643.35833997 Eh
Zero-point correction 0.710319 Eh
Thermal correction to Energy 0.756298 Eh
Thermal correction to Enthalpy 0.757242 Eh
Thermal correction to Gibbs Free Energy 0.628555 Eh
Sum of electronic and zero-point Energies -5642.648021 Eh
Sum of electronic and thermal Energies -5642.602042 Eh
Sum of electronic and thermal Enthalpies -5642.601098 Eh
Sum of electronic and thermal Free Energies -5642.729785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2514 -2.9429 -1.0041 3.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.2666 -319.7695 -304.7846 -6.8047 2.6412 -11.0810

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