GENERAL INFO

Title: /2h-pcy2tbu/2h-pcy2tbu-25-ts-t5-t6 2h-pcy2tbu-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1724
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H44BO5PPd
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: -1884.73491699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 0.4536 -0.8970 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4946 -224.7750 -228.6173 -2.1805 -4.3841 -4.3682

JOB |

Energies

Energy Value Units
SCF Done: -1884.73491699 Eh
Zero-point correction 0.649270 Eh
Thermal correction to Energy 0.688148 Eh
Thermal correction to Enthalpy 0.689092 Eh
Thermal correction to Gibbs Free Energy 0.578558 Eh
Sum of electronic and zero-point Energies -1884.085647 Eh
Sum of electronic and thermal Energies -1884.046769 Eh
Sum of electronic and thermal Enthalpies -1884.045825 Eh
Sum of electronic and thermal Free Energies -1884.156359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 0.4536 -0.8970 1.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.4951 -224.7750 -228.6173 -2.1805 -4.3842 -4.3682

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