GENERAL INFO

Title: /9g-pet3/9g-pet3-20-ts-t3-t4 9g-pet3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/321
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: -1242.73087958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4330 1.5409 -1.1008 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9459 -134.5744 -150.0221 4.9952 1.0477 -4.8853

JOB |

Energies

Energy Value Units
SCF Done: -1242.73087958 Eh
Zero-point correction 0.360721 Eh
Thermal correction to Energy 0.385753 Eh
Thermal correction to Enthalpy 0.386697 Eh
Thermal correction to Gibbs Free Energy 0.304259 Eh
Sum of electronic and zero-point Energies -1242.370159 Eh
Sum of electronic and thermal Energies -1242.345127 Eh
Sum of electronic and thermal Enthalpies -1242.344183 Eh
Sum of electronic and thermal Free Energies -1242.426621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4330 1.5409 -1.1008 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9458 -134.5744 -150.0221 4.9951 1.0477 -4.8853

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