GENERAL INFO

Title: /CN_PhPAdDalPhos_pathway/A-i1 NiNMe2PhPhPAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478240
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: -3865.94071845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2156 6.8012 -0.2640 6.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5433 -272.7709 -260.3308 -4.9257 1.8995 1.0559

JOB |

Energies

Energy Value Units
SCF Done: -3865.94071845 Eh
Zero-point correction 0.698286 Eh
Thermal correction to Energy 0.738640 Eh
Thermal correction to Enthalpy 0.739584 Eh
Thermal correction to Gibbs Free Energy 0.627159 Eh
Sum of electronic and zero-point Energies -3865.242432 Eh
Sum of electronic and thermal Energies -3865.202078 Eh
Sum of electronic and thermal Enthalpies -3865.201134 Eh
Sum of electronic and thermal Free Energies -3865.313560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2156 6.8012 -0.2640 6.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.5434 -272.7708 -260.3308 -4.9257 1.8995 1.0558

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