GENERAL INFO

Title: /3c-pipr3/3c-pipr3-20-ts-t3-t4/3c-pipr3-20-ts-t3-t4-opt 3c-pipr3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4993
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H31O2PPd
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: -1360.42578252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7534 -0.4356 -0.1302 2.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2030 -154.2494 -170.8086 -2.7068 1.8698 0.6885

JOB |

Energies

Energy Value Units
SCF Done: -1360.42578252 Eh
Zero-point correction 0.443157 Eh
Thermal correction to Energy 0.472124 Eh
Thermal correction to Enthalpy 0.473068 Eh
Thermal correction to Gibbs Free Energy 0.383438 Eh
Sum of electronic and zero-point Energies -1359.982626 Eh
Sum of electronic and thermal Energies -1359.953659 Eh
Sum of electronic and thermal Enthalpies -1359.952715 Eh
Sum of electronic and thermal Free Energies -1360.042344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7534 -0.4357 -0.1302 2.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2030 -154.2494 -170.8086 -2.7068 1.8698 0.6885

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