GENERAL INFO

Title: /CP_dppf_pathway/C_om Ni_e2-PhPOOMe2dppf_om_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478260
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: -5643.35837023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 -2.5913 -1.6229 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7371 -310.7154 -308.7661 -6.0874 -1.3317 -14.8700

JOB |

Energies

Energy Value Units
SCF Done: -5643.35837023 Eh
Zero-point correction 0.710093 Eh
Thermal correction to Energy 0.756116 Eh
Thermal correction to Enthalpy 0.757060 Eh
Thermal correction to Gibbs Free Energy 0.627651 Eh
Sum of electronic and zero-point Energies -5642.648277 Eh
Sum of electronic and thermal Energies -5642.602254 Eh
Sum of electronic and thermal Enthalpies -5642.601310 Eh
Sum of electronic and thermal Free Energies -5642.730720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6014 -2.5912 -1.6229 3.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.7371 -310.7155 -308.7661 -6.0874 -1.3317 -14.8700

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