GENERAL INFO

Title: /CP_PAdDalPhos_pathway/TS-BC_i2 TS_4c_RE_PAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478254
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C38H45NiO6P3
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: -4456.45777613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 8.2454 -1.9041 9.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0779 -312.5804 -297.6843 -9.5100 0.3336 10.4872

JOB |

Energies

Energy Value Units
SCF Done: -4456.45777613 Eh
Zero-point correction 0.762336 Eh
Thermal correction to Energy 0.808938 Eh
Thermal correction to Enthalpy 0.809883 Eh
Thermal correction to Gibbs Free Energy 0.686212 Eh
Sum of electronic and zero-point Energies -4455.695440 Eh
Sum of electronic and thermal Energies -4455.648838 Eh
Sum of electronic and thermal Enthalpies -4455.647894 Eh
Sum of electronic and thermal Free Energies -4455.771564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2781 8.2454 -1.9041 9.4823

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.0778 -312.5803 -297.6842 -9.5100 0.3336 10.4872

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