GENERAL INFO

Title: /3i-pad3/3i-pad3-23-ts-c5-c6/3i-pad3-23-ts-c5-c6-opt 3i-pad3-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4513
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H58BO5PPd
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: -2425.66279733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -3.9543 -2.7921 4.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3138 -319.7316 -306.9839 5.5532 -1.6032 -3.5178

JOB |

Energies

Energy Value Units
SCF Done: -2425.66279733 Eh
Zero-point correction 0.901783 Eh
Thermal correction to Energy 0.945204 Eh
Thermal correction to Enthalpy 0.946148 Eh
Thermal correction to Gibbs Free Energy 0.830060 Eh
Sum of electronic and zero-point Energies -2424.761015 Eh
Sum of electronic and thermal Energies -2424.717593 Eh
Sum of electronic and thermal Enthalpies -2424.716649 Eh
Sum of electronic and thermal Free Energies -2424.832737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7503 -3.9543 -2.7922 4.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.3138 -319.7315 -306.9839 5.5531 -1.6030 -3.5179

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