GENERAL INFO

Title: /PhCl_OA/PhPAdDalPhos/NiPhPAdDalPhos_e2-PhCl NiPhPAdDalPhos_e2-PhCl_i2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478281
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C34H35ClNiO3P2
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: -4191.57902076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -4.6311 2.2645 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4892 -262.4791 -261.2662 6.3792 -3.3430 3.2810

JOB |

Energies

Energy Value Units
SCF Done: -4191.57902076 Eh
Zero-point correction 0.616440 Eh
Thermal correction to Energy 0.653863 Eh
Thermal correction to Enthalpy 0.654808 Eh
Thermal correction to Gibbs Free Energy 0.547805 Eh
Sum of electronic and zero-point Energies -4190.962581 Eh
Sum of electronic and thermal Energies -4190.925157 Eh
Sum of electronic and thermal Enthalpies -4190.924213 Eh
Sum of electronic and thermal Free Energies -4191.031216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3250 -4.6311 2.2645 5.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4891 -262.4790 -261.2661 6.3792 -3.3430 3.2810

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