GENERAL INFO

Title: /CP_PAdDalPhos_pathway/A-i2 NiPhPOOMe2PAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478178
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NiO6P3
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: -4456.57076473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5818 -7.4341 -0.4687 7.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5448 -305.7699 -292.9878 -6.3573 -0.4702 -0.6489

JOB |

Energies

Energy Value Units
SCF Done: -4456.57076473 Eh
Zero-point correction 0.764688 Eh
Thermal correction to Energy 0.812226 Eh
Thermal correction to Enthalpy 0.813170 Eh
Thermal correction to Gibbs Free Energy 0.686993 Eh
Sum of electronic and zero-point Energies -4455.806077 Eh
Sum of electronic and thermal Energies -4455.758539 Eh
Sum of electronic and thermal Enthalpies -4455.757595 Eh
Sum of electronic and thermal Free Energies -4455.883772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5818 -7.4341 -0.4687 7.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5448 -305.7698 -292.9877 -6.3573 -0.4702 -0.6489

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