GENERAL INFO

Title: /CP_dppf_pathway/A NiPhPOOMe2dppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478165
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: -5643.35195338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 -7.4279 2.3707 7.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7865 -323.7789 -302.9864 1.8141 1.3679 4.3990

JOB |

Energies

Energy Value Units
SCF Done: -5643.35195338 Eh
Zero-point correction 0.709802 Eh
Thermal correction to Energy 0.755916 Eh
Thermal correction to Enthalpy 0.756860 Eh
Thermal correction to Gibbs Free Energy 0.629413 Eh
Sum of electronic and zero-point Energies -5642.642152 Eh
Sum of electronic and thermal Energies -5642.596037 Eh
Sum of electronic and thermal Enthalpies -5642.595093 Eh
Sum of electronic and thermal Free Energies -5642.722540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 -7.4279 2.3707 7.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.7865 -323.7790 -302.9864 1.8142 1.3679 4.3990

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