GENERAL INFO

Title: /CN_dppf_pathway/B Ni_e2-PhNMe2dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478258
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: -5131.30045491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -1.9035 -1.0251 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.5137 -299.9947 -279.3219 1.5935 0.8078 -4.9911

JOB |

Energies

Energy Value Units
SCF Done: -5131.30045491 Eh
Zero-point correction 0.700231 Eh
Thermal correction to Energy 0.742212 Eh
Thermal correction to Enthalpy 0.743156 Eh
Thermal correction to Gibbs Free Energy 0.624142 Eh
Sum of electronic and zero-point Energies -5130.600224 Eh
Sum of electronic and thermal Energies -5130.558243 Eh
Sum of electronic and thermal Enthalpies -5130.557299 Eh
Sum of electronic and thermal Free Energies -5130.676313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 -1.9035 -1.0251 2.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.5136 -299.9946 -279.3219 1.5935 0.8078 -4.9911

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