GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/TS-AB_i2 TS_NiP_NiO_PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478210
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: -4377.98032347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9686 -7.2328 0.4698 7.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1787 -285.1833 -288.5446 2.8381 -1.8388 0.6983

JOB |

Energies

Energy Value Units
SCF Done: -4377.98032347 Eh
Zero-point correction 0.707796 Eh
Thermal correction to Energy 0.751997 Eh
Thermal correction to Enthalpy 0.752941 Eh
Thermal correction to Gibbs Free Energy 0.632285 Eh
Sum of electronic and zero-point Energies -4377.272527 Eh
Sum of electronic and thermal Energies -4377.228326 Eh
Sum of electronic and thermal Enthalpies -4377.227382 Eh
Sum of electronic and thermal Free Energies -4377.348038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9686 -7.2328 0.4698 7.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.1787 -285.1833 -288.5446 2.8381 -1.8388 0.6983

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