GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-10-ts-c3-c4/3h-ptbu3-10-ts-c3-c4-opt 3h-ptbu3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4647
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H37O2PPd
Calculation type: Geometry optimization TS
Method(s): RPBEPBE
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: -1478.09728886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 -4.0547 2.6362 4.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2766 -182.0326 -175.5256 4.2305 -1.6970 -3.5423

JOB |

Energies

Energy Value Units
SCF Done: -1478.09728886 Eh
Zero-point correction 0.525874 Eh
Thermal correction to Energy 0.557910 Eh
Thermal correction to Enthalpy 0.558854 Eh
Thermal correction to Gibbs Free Energy 0.466390 Eh
Sum of electronic and zero-point Energies -1477.571415 Eh
Sum of electronic and thermal Energies -1477.539379 Eh
Sum of electronic and thermal Enthalpies -1477.538435 Eh
Sum of electronic and thermal Free Energies -1477.630899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0448 -4.0547 2.6362 4.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2768 -182.0327 -175.5256 4.2305 -1.6969 -3.5422

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