GENERAL INFO

Title: /2k-pad3/2k-pad3-12-ts-rxt-t1 2k-pad3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2538
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO4PPd
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: -2349.35954780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6139 -1.8328 3.4773 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2155 -297.2327 -304.6502 -15.0507 -0.4018 1.9929

JOB |

Energies

Energy Value Units
SCF Done: -2349.35954780 Eh
Zero-point correction 0.880828 Eh
Thermal correction to Energy 0.922093 Eh
Thermal correction to Enthalpy 0.923037 Eh
Thermal correction to Gibbs Free Energy 0.812017 Eh
Sum of electronic and zero-point Energies -2348.478720 Eh
Sum of electronic and thermal Energies -2348.437455 Eh
Sum of electronic and thermal Enthalpies -2348.436511 Eh
Sum of electronic and thermal Free Energies -2348.547531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6139 -1.8328 3.4773 6.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2156 -297.2328 -304.6502 -15.0509 -0.4019 1.9929

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