GENERAL INFO

Title: /9g-pet3/9g-pet3-07-ts-c2-c3 9g-pet3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/347
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: -1494.84018791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 5.0359 0.0142 5.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1976 -157.6666 -160.9347 -7.2444 4.3385 0.6327

JOB |

Energies

Energy Value Units
SCF Done: -1494.84018791 Eh
Zero-point correction 0.416013 Eh
Thermal correction to Energy 0.445533 Eh
Thermal correction to Enthalpy 0.446477 Eh
Thermal correction to Gibbs Free Energy 0.355762 Eh
Sum of electronic and zero-point Energies -1494.424175 Eh
Sum of electronic and thermal Energies -1494.394655 Eh
Sum of electronic and thermal Enthalpies -1494.393711 Eh
Sum of electronic and thermal Free Energies -1494.484426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0402 5.0359 0.0143 5.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1977 -157.6666 -160.9347 -7.2444 4.3385 0.6326

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