GENERAL INFO

Title: /2k-pad3/2k-pad3-25-ts-t5-t6 2k-pad3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2525
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: -2425.66307864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6723 -0.3318 1.3642 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8145 -314.7929 -303.5436 -4.8255 -2.2746 -1.9830

JOB |

Energies

Energy Value Units
SCF Done: -2425.66307864 Eh
Zero-point correction 0.900859 Eh
Thermal correction to Energy 0.945005 Eh
Thermal correction to Enthalpy 0.945950 Eh
Thermal correction to Gibbs Free Energy 0.826975 Eh
Sum of electronic and zero-point Energies -2424.762220 Eh
Sum of electronic and thermal Energies -2424.718073 Eh
Sum of electronic and thermal Enthalpies -2424.717129 Eh
Sum of electronic and thermal Free Energies -2424.836103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6724 -0.3318 1.3642 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-294.8146 -314.7929 -303.5436 -4.8256 -2.2745 -1.9830

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