GENERAL INFO

Title: /9g-pet3/9g-pet3-04-ts-c1-c2/9g-pet3-04-ts-c1-c2-opt 9g-pet3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2865
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: -1418.48550810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4571 5.1887 -0.4809 5.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6324 -156.3495 -149.3115 1.5589 -3.7076 -1.1690

JOB |

Energies

Energy Value Units
SCF Done: -1418.48550810 Eh
Zero-point correction 0.389078 Eh
Thermal correction to Energy 0.416813 Eh
Thermal correction to Enthalpy 0.417757 Eh
Thermal correction to Gibbs Free Energy 0.332014 Eh
Sum of electronic and zero-point Energies -1418.096430 Eh
Sum of electronic and thermal Energies -1418.068695 Eh
Sum of electronic and thermal Enthalpies -1418.067751 Eh
Sum of electronic and thermal Free Energies -1418.153494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4572 5.1887 -0.4809 5.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6322 -156.3495 -149.3114 1.5589 -3.7077 -1.1690

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