GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-20-ts-t3-t4/3g-ptbu2cy-20-ts-t3-t4-opt 3g-ptbu2cy-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4681
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H39O2PPd
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: -1555.39386190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2733 -0.5796 -0.5806 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4385 -190.3626 -196.4893 -4.7758 4.2910 7.1030

JOB |

Energies

Energy Value Units
SCF Done: -1555.39386190 Eh
Zero-point correction 0.562424 Eh
Thermal correction to Energy 0.595383 Eh
Thermal correction to Enthalpy 0.596328 Eh
Thermal correction to Gibbs Free Energy 0.499695 Eh
Sum of electronic and zero-point Energies -1554.831438 Eh
Sum of electronic and thermal Energies -1554.798479 Eh
Sum of electronic and thermal Enthalpies -1554.797534 Eh
Sum of electronic and thermal Free Energies -1554.894167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2733 -0.5796 -0.5806 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4385 -190.3626 -196.4893 -4.7758 4.2910 7.1030

Report data Creative Commons License
This HTML file Creative Commons License