GENERAL INFO

Title: /9g-pet3/9g-pet3-14-ts-t1-t2/9g-pet3-14-ts-t1-t2-opt 9g-pet3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2845
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H26BO4PPd
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: -1418.47729471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8606 -0.4853 2.1563 4.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4699 -153.6885 -167.1270 1.8433 -5.3680 7.3060

JOB |

Energies

Energy Value Units
SCF Done: -1418.47729471 Eh
Zero-point correction 0.388933 Eh
Thermal correction to Energy 0.416989 Eh
Thermal correction to Enthalpy 0.417934 Eh
Thermal correction to Gibbs Free Energy 0.330061 Eh
Sum of electronic and zero-point Energies -1418.088361 Eh
Sum of electronic and thermal Energies -1418.060305 Eh
Sum of electronic and thermal Enthalpies -1418.059361 Eh
Sum of electronic and thermal Free Energies -1418.147234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8606 -0.4853 2.1563 4.4485

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4698 -153.6885 -167.1269 1.8433 -5.3680 7.3060

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