GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/TS-AC_i1 TS_3c_RE_PhPAdDalPhos_i1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478212
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: -4377.97507515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7103 1.6395 -1.8924 2.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9069 -279.0571 -291.5237 -5.6466 1.3555 -0.8388

JOB |

Energies

Energy Value Units
SCF Done: -4377.97507515 Eh
Zero-point correction 0.707620 Eh
Thermal correction to Energy 0.751849 Eh
Thermal correction to Enthalpy 0.752793 Eh
Thermal correction to Gibbs Free Energy 0.631515 Eh
Sum of electronic and zero-point Energies -4377.267456 Eh
Sum of electronic and thermal Energies -4377.223227 Eh
Sum of electronic and thermal Enthalpies -4377.222282 Eh
Sum of electronic and thermal Free Energies -4377.343560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7103 1.6395 -1.8923 2.6026

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.9070 -279.0572 -291.5238 -5.6466 1.3555 -0.8389

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