GENERAL INFO

Title: /9h-pme3/9h-pme3-20-ts-t3-t4 9h-pme3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/261
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H19O2PPd
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: -1125.03466638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -1.5575 0.2260 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6856 -108.1528 -128.2795 -1.7681 6.4866 -5.8307

JOB |

Energies

Energy Value Units
SCF Done: -1125.03466638 Eh
Zero-point correction 0.276938 Eh
Thermal correction to Energy 0.297804 Eh
Thermal correction to Enthalpy 0.298748 Eh
Thermal correction to Gibbs Free Energy 0.226226 Eh
Sum of electronic and zero-point Energies -1124.757729 Eh
Sum of electronic and thermal Energies -1124.736862 Eh
Sum of electronic and thermal Enthalpies -1124.735918 Eh
Sum of electronic and thermal Free Energies -1124.808440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -1.5575 0.2260 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6856 -108.1530 -128.2795 -1.7680 6.4866 -5.8306

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