GENERAL INFO

Title: /9e-pcbu3/9e-pcbu3-17-ts-t2-t3 9e-pcbu3-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/440
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H34BO5PPd
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: -1726.51125604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0643 -2.4472 -0.8825 3.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4902 -205.9500 -189.4899 -3.3053 -1.5452 -0.2585

JOB |

Energies

Energy Value Units
SCF Done: -1726.51125604 Eh
Zero-point correction 0.516552 Eh
Thermal correction to Energy 0.551617 Eh
Thermal correction to Enthalpy 0.552561 Eh
Thermal correction to Gibbs Free Energy 0.448046 Eh
Sum of electronic and zero-point Energies -1725.994704 Eh
Sum of electronic and thermal Energies -1725.959639 Eh
Sum of electronic and thermal Enthalpies -1725.958695 Eh
Sum of electronic and thermal Free Energies -1726.063210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0643 -2.4472 -0.8825 3.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4902 -205.9500 -189.4899 -3.3053 -1.5451 -0.2585

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