GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/TS-AC_i2 TS_3c_RE_PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478214
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: -4377.97896597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3899 -3.1599 -0.1994 4.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2748 -282.5433 -279.6878 -5.7381 -2.3780 -0.8296

JOB |

Energies

Energy Value Units
SCF Done: -4377.97896597 Eh
Zero-point correction 0.707313 Eh
Thermal correction to Energy 0.751642 Eh
Thermal correction to Enthalpy 0.752586 Eh
Thermal correction to Gibbs Free Energy 0.630397 Eh
Sum of electronic and zero-point Energies -4377.271653 Eh
Sum of electronic and thermal Energies -4377.227324 Eh
Sum of electronic and thermal Enthalpies -4377.226379 Eh
Sum of electronic and thermal Free Energies -4377.348569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3899 -3.1599 -0.1994 4.6385

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2747 -282.5433 -279.6877 -5.7381 -2.3780 -0.8296

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