GENERAL INFO

Title: /CP_dppf_pathway/C_mp Ni_e2-PhPOOMe2dppf_mp_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478168
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: -5643.35181180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3867 -0.6061 -1.2184 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2127 -313.6244 -301.8819 -4.3743 12.5553 0.6242

JOB |

Energies

Energy Value Units
SCF Done: -5643.35181180 Eh
Zero-point correction 0.710268 Eh
Thermal correction to Energy 0.756232 Eh
Thermal correction to Enthalpy 0.757177 Eh
Thermal correction to Gibbs Free Energy 0.627838 Eh
Sum of electronic and zero-point Energies -5642.641544 Eh
Sum of electronic and thermal Energies -5642.595579 Eh
Sum of electronic and thermal Enthalpies -5642.594635 Eh
Sum of electronic and thermal Free Energies -5642.723973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3867 -0.6061 -1.2184 4.5929

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2127 -313.6244 -301.8819 -4.3743 12.5553 0.6242

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