GENERAL INFO

Title: /CP_PAdDalPhos_pathway/C_mp Ni_e2-PhPOOMe2PAdDalPhos_mp_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478184
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: -4456.57075738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8638 -2.8885 3.5034 4.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.3576 -293.7154 -316.2600 -3.0684 -17.6142 2.9446

JOB |

Energies

Energy Value Units
SCF Done: -4456.57075738 Eh
Zero-point correction 0.764790 Eh
Thermal correction to Energy 0.811960 Eh
Thermal correction to Enthalpy 0.812904 Eh
Thermal correction to Gibbs Free Energy 0.685342 Eh
Sum of electronic and zero-point Energies -4455.805968 Eh
Sum of electronic and thermal Energies -4455.758798 Eh
Sum of electronic and thermal Enthalpies -4455.757853 Eh
Sum of electronic and thermal Free Energies -4455.885415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8638 -2.8885 3.5035 4.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-293.3577 -293.7155 -316.2602 -3.0683 -17.6142 2.9447

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