GENERAL INFO

Title: /PhCl_OA/PAdDalPhos/NiPAdDalPhos_e2-PhCl NiPAdDalPhos_e2-PhCl_i1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478269
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: -4270.13524112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0905 3.8179 2.3557 4.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4065 -276.1849 -275.3096 2.7259 0.2220 -9.5507

JOB |

Energies

Energy Value Units
SCF Done: -4270.13524112 Eh
Zero-point correction 0.672664 Eh
Thermal correction to Energy 0.712739 Eh
Thermal correction to Enthalpy 0.713683 Eh
Thermal correction to Gibbs Free Energy 0.602909 Eh
Sum of electronic and zero-point Energies -4269.462578 Eh
Sum of electronic and thermal Energies -4269.422502 Eh
Sum of electronic and thermal Enthalpies -4269.421558 Eh
Sum of electronic and thermal Free Energies -4269.532332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0905 3.8179 2.3557 4.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.4066 -276.1850 -275.3097 2.7260 0.2220 -9.5507

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