GENERAL INFO

Title: /CP_PAdDalPhos_pathway/C_io Ni_e2-PhPOOMe2PAdDalPhos_io_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478182
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: -4456.56918841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2499 -3.0179 -0.0278 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8501 -295.9008 -293.3502 -6.3687 -0.7943 2.5634

JOB |

Energies

Energy Value Units
SCF Done: -4456.56918841 Eh
Zero-point correction 0.765743 Eh
Thermal correction to Energy 0.812537 Eh
Thermal correction to Enthalpy 0.813482 Eh
Thermal correction to Gibbs Free Energy 0.688396 Eh
Sum of electronic and zero-point Energies -4455.803446 Eh
Sum of electronic and thermal Energies -4455.756651 Eh
Sum of electronic and thermal Enthalpies -4455.755707 Eh
Sum of electronic and thermal Free Energies -4455.880792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2499 -3.0179 -0.0278 3.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.8501 -295.9008 -293.3502 -6.3687 -0.7943 2.5634

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