GENERAL INFO

Title: /PhCl_OA/PAdDalPhos/NiPAdDalPhos_e2-PhCl NiPAdDalPhos_e2-PhCl_i2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478279
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H39ClNiO3P2
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: -4270.14163124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5090 5.0921 0.6960 5.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3683 -282.4867 -270.3706 2.6807 1.3257 0.1870

JOB |

Energies

Energy Value Units
SCF Done: -4270.14163124 Eh
Zero-point correction 0.673027 Eh
Thermal correction to Energy 0.712965 Eh
Thermal correction to Enthalpy 0.713910 Eh
Thermal correction to Gibbs Free Energy 0.603784 Eh
Sum of electronic and zero-point Energies -4269.468604 Eh
Sum of electronic and thermal Energies -4269.428666 Eh
Sum of electronic and thermal Enthalpies -4269.427722 Eh
Sum of electronic and thermal Free Energies -4269.537847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5090 5.0921 0.6960 5.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3684 -282.4867 -270.3707 2.6807 1.3257 0.1870

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