GENERAL INFO

Title: /9g-pet3/9g-pet3-10-ts-c3-c4 9g-pet3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/341
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H25O2PPd
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: -1242.73911662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9727 -4.0867 -1.8662 5.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8457 -146.2292 -135.1973 1.0870 4.2998 -0.3054

JOB |

Energies

Energy Value Units
SCF Done: -1242.73911662 Eh
Zero-point correction 0.361164 Eh
Thermal correction to Energy 0.385814 Eh
Thermal correction to Enthalpy 0.386758 Eh
Thermal correction to Gibbs Free Energy 0.306753 Eh
Sum of electronic and zero-point Energies -1242.377952 Eh
Sum of electronic and thermal Energies -1242.353302 Eh
Sum of electronic and thermal Enthalpies -1242.352358 Eh
Sum of electronic and thermal Free Energies -1242.432364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9727 -4.0867 -1.8662 5.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8458 -146.2291 -135.1973 1.0871 4.2998 -0.3054

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