GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-14-ts-t1-t2/3f-pcy2tbu-14-ts-t1-t2-opt 3f-pcy2tbu-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4747
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H42BO4PPd
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: -1808.42427892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2993 -1.6955 1.8559 4.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3142 -221.4657 -225.7165 -0.0167 -4.1519 10.2324

JOB |

Energies

Energy Value Units
SCF Done: -1808.42427892 Eh
Zero-point correction 0.627807 Eh
Thermal correction to Energy 0.664561 Eh
Thermal correction to Enthalpy 0.665505 Eh
Thermal correction to Gibbs Free Energy 0.560129 Eh
Sum of electronic and zero-point Energies -1807.796472 Eh
Sum of electronic and thermal Energies -1807.759718 Eh
Sum of electronic and thermal Enthalpies -1807.758774 Eh
Sum of electronic and thermal Free Energies -1807.864150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2993 -1.6955 1.8558 4.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3145 -221.4656 -225.7166 -0.0166 -4.1518 10.2323

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