GENERAL INFO

Title: /CN_PAdDalPhos_pathway/A-i1 NiNMe2PhPAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478228
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NNiO3P2
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: -3944.49924463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9507 6.1737 1.6003 6.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1065 -289.4729 -276.0904 -1.7158 0.9977 -5.0190

JOB |

Energies

Energy Value Units
SCF Done: -3944.49924463 Eh
Zero-point correction 0.754435 Eh
Thermal correction to Energy 0.797454 Eh
Thermal correction to Enthalpy 0.798398 Eh
Thermal correction to Gibbs Free Energy 0.682339 Eh
Sum of electronic and zero-point Energies -3943.744810 Eh
Sum of electronic and thermal Energies -3943.701790 Eh
Sum of electronic and thermal Enthalpies -3943.700846 Eh
Sum of electronic and thermal Free Energies -3943.816906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9507 6.1737 1.6003 6.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.1066 -289.4730 -276.0904 -1.7158 0.9977 -5.0190

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