GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/TS-AB_i1 TS_NiP_NiO_PhPAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478208
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C36H41NiO6P3
Calculation type: Geometry optimization TS
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: -4377.98007292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5682 7.2361 -0.0317 7.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9241 -288.4386 -285.2599 -10.3212 -0.0494 -1.9604

JOB |

Energies

Energy Value Units
SCF Done: -4377.98007292 Eh
Zero-point correction 0.708739 Eh
Thermal correction to Energy 0.752313 Eh
Thermal correction to Enthalpy 0.753257 Eh
Thermal correction to Gibbs Free Energy 0.635194 Eh
Sum of electronic and zero-point Energies -4377.271334 Eh
Sum of electronic and thermal Energies -4377.227760 Eh
Sum of electronic and thermal Enthalpies -4377.226816 Eh
Sum of electronic and thermal Free Energies -4377.344879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5682 7.2361 -0.0317 7.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9241 -288.4386 -285.2600 -10.3212 -0.0494 -1.9604

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