GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-04-ts-c1-c2/3f-pcy2tbu-04-ts-c1-c2-opt 3f-pcy2tbu-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4767
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: -1808.42684307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2747 2.4728 -0.1822 4.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2171 -213.2794 -219.7223 -3.4240 -5.3036 3.5415

JOB |

Energies

Energy Value Units
SCF Done: -1808.42684307 Eh
Zero-point correction 0.628404 Eh
Thermal correction to Energy 0.664721 Eh
Thermal correction to Enthalpy 0.665665 Eh
Thermal correction to Gibbs Free Energy 0.563836 Eh
Sum of electronic and zero-point Energies -1807.798439 Eh
Sum of electronic and thermal Energies -1807.762122 Eh
Sum of electronic and thermal Enthalpies -1807.761178 Eh
Sum of electronic and thermal Free Energies -1807.863007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2747 2.4727 -0.1823 4.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.2170 -213.2799 -219.7224 -3.4240 -5.3035 3.5416

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