GENERAL INFO

Title: /PhCl_OA/PAdDalPhos/NiClPhPAdDalPhos NiClPhPAdDalPhos_i2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478275
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: -4270.18169987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 7.7713 1.0707 8.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5491 -277.8826 -262.9921 12.1717 5.7358 -2.6874

JOB |

Energies

Energy Value Units
SCF Done: -4270.18169987 Eh
Zero-point correction 0.673592 Eh
Thermal correction to Energy 0.713999 Eh
Thermal correction to Enthalpy 0.714944 Eh
Thermal correction to Gibbs Free Energy 0.603133 Eh
Sum of electronic and zero-point Energies -4269.508108 Eh
Sum of electronic and thermal Energies -4269.467700 Eh
Sum of electronic and thermal Enthalpies -4269.466756 Eh
Sum of electronic and thermal Free Energies -4269.578567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1407 7.7713 1.0706 8.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.5492 -277.8826 -262.9921 12.1717 5.7358 -2.6874

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