GENERAL INFO

Title: /CP_PAdDalPhos_pathway/C_om Ni_e2-PhPOOMe2PAdDalPhos_om_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478183
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: -4456.56825679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2075 -4.8789 -1.7317 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2698 -301.6716 -296.1065 12.6236 8.7544 -8.1089

JOB |

Energies

Energy Value Units
SCF Done: -4456.56825679 Eh
Zero-point correction 0.764781 Eh
Thermal correction to Energy 0.812131 Eh
Thermal correction to Enthalpy 0.813075 Eh
Thermal correction to Gibbs Free Energy 0.685180 Eh
Sum of electronic and zero-point Energies -4455.803476 Eh
Sum of electronic and thermal Energies -4455.756125 Eh
Sum of electronic and thermal Enthalpies -4455.755181 Eh
Sum of electronic and thermal Free Energies -4455.883076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2075 -4.8789 -1.7317 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.2698 -301.6716 -296.1065 12.6236 8.7544 -8.1089

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