GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-82-ts-hc4-lpd0 2j-ptbu3-82-ts-hc4-lpd0-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1579
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H41PPd
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: -1710.68185167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2661 2.1236 -0.4456 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5815 -227.9133 -216.3294 1.5143 0.1350 -1.6942

JOB |

Energies

Energy Value Units
SCF Done: -1710.68185167 Eh
Zero-point correction 0.624892 Eh
Thermal correction to Energy 0.661418 Eh
Thermal correction to Enthalpy 0.662362 Eh
Thermal correction to Gibbs Free Energy 0.557774 Eh
Sum of electronic and zero-point Energies -1710.056960 Eh
Sum of electronic and thermal Energies -1710.020434 Eh
Sum of electronic and thermal Enthalpies -1710.019489 Eh
Sum of electronic and thermal Free Energies -1710.124078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2661 2.1236 -0.4456 4.7862

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5817 -227.9134 -216.3294 1.5143 0.1351 -1.6942

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