GENERAL INFO

Title: /CP_PhPAdDalPhos_pathway/TS-BC_i2 TS_4c_RE_PhPAdDalPhos_i2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478216
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: -4377.94635858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6165 5.7706 0.0429 5.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.8803 -284.9992 -283.5950 12.4493 3.6174 0.4607

JOB |

Energies

Energy Value Units
SCF Done: -4377.94635858 Eh
Zero-point correction 0.706565 Eh
Thermal correction to Energy 0.750586 Eh
Thermal correction to Enthalpy 0.751530 Eh
Thermal correction to Gibbs Free Energy 0.630748 Eh
Sum of electronic and zero-point Energies -4377.239793 Eh
Sum of electronic and thermal Energies -4377.195773 Eh
Sum of electronic and thermal Enthalpies -4377.194828 Eh
Sum of electronic and thermal Free Energies -4377.315610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6165 5.7706 0.0429 5.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.8803 -284.9992 -283.5950 12.4493 3.6174 0.4607

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