GENERAL INFO

Title: /CN_dppf_pathway/A NiPhNMe2dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478224
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C42H39FeNNiP2
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: -5131.28038825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 -5.8002 0.0607 6.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.5043 -306.6291 -276.2110 -7.1352 6.5892 -3.8981

JOB |

Energies

Energy Value Units
SCF Done: -5131.28038825 Eh
Zero-point correction 0.699355 Eh
Thermal correction to Energy 0.741243 Eh
Thermal correction to Enthalpy 0.742188 Eh
Thermal correction to Gibbs Free Energy 0.624275 Eh
Sum of electronic and zero-point Energies -5130.581033 Eh
Sum of electronic and thermal Energies -5130.539145 Eh
Sum of electronic and thermal Enthalpies -5130.538201 Eh
Sum of electronic and thermal Free Energies -5130.656114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6399 -5.8002 0.0607 6.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.5043 -306.6290 -276.2110 -7.1352 6.5892 -3.8981

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