GENERAL INFO

Title: /3i-pad3/3i-pad3-07-ts-c2-c3/3i-pad3-07-ts-c2-c3-opt 3i-pad3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4545
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: -2425.71664807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5526 -4.0340 0.8795 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.4408 -315.7603 -308.5841 0.3299 -2.6032 2.2128

JOB |

Energies

Energy Value Units
SCF Done: -2425.71664807 Eh
Zero-point correction 0.906270 Eh
Thermal correction to Energy 0.949936 Eh
Thermal correction to Enthalpy 0.950880 Eh
Thermal correction to Gibbs Free Energy 0.834245 Eh
Sum of electronic and zero-point Energies -2424.810378 Eh
Sum of electronic and thermal Energies -2424.766712 Eh
Sum of electronic and thermal Enthalpies -2424.765768 Eh
Sum of electronic and thermal Free Energies -2424.882404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5525 -4.0340 0.8795 4.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.4402 -315.7601 -308.5840 0.3298 -2.6033 2.2128

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