GENERAL INFO

Title: /CN_PhPAdDalPhos_pathway/A-i2 NiNMe2PhPhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478242
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H41NNiO3P2
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: -3865.94183855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4427 7.2181 0.4947 7.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2208 -277.0024 -260.1073 3.5836 -0.5785 0.5518

JOB |

Energies

Energy Value Units
SCF Done: -3865.94183855 Eh
Zero-point correction 0.698575 Eh
Thermal correction to Energy 0.738798 Eh
Thermal correction to Enthalpy 0.739742 Eh
Thermal correction to Gibbs Free Energy 0.628292 Eh
Sum of electronic and zero-point Energies -3865.243263 Eh
Sum of electronic and thermal Energies -3865.203041 Eh
Sum of electronic and thermal Enthalpies -3865.202097 Eh
Sum of electronic and thermal Free Energies -3865.313547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4427 7.2181 0.4947 7.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.2208 -277.0024 -260.1073 3.5836 -0.5785 0.5518

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