GENERAL INFO

Title: /9g-pet3/9g-pet3-17-ts-t2-t3 9g-pet3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/327
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H28BO5PPd
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: -1494.79127127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4705 -0.3257 0.4283 2.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1969 -159.3210 -175.7368 0.2368 -4.8018 2.7137

JOB |

Energies

Energy Value Units
SCF Done: -1494.79127127 Eh
Zero-point correction 0.414214 Eh
Thermal correction to Energy 0.445038 Eh
Thermal correction to Enthalpy 0.445982 Eh
Thermal correction to Gibbs Free Energy 0.351126 Eh
Sum of electronic and zero-point Energies -1494.377058 Eh
Sum of electronic and thermal Energies -1494.346233 Eh
Sum of electronic and thermal Enthalpies -1494.345289 Eh
Sum of electronic and thermal Free Energies -1494.440145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4705 -0.3257 0.4283 2.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1970 -159.3210 -175.7368 0.2369 -4.8018 2.7137

Report data Creative Commons License
This HTML file Creative Commons License