GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-14-ts-t1-t2/3h-ptbu3-14-ts-t1-t2-opt 3h-ptbu3-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4639
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.84649085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2998 -0.8676 1.7240 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7834 -206.1292 -196.2342 6.5667 -1.0860 9.7195

JOB |

Energies

Energy Value Units
SCF Done: -1653.84649085 Eh
Zero-point correction 0.553874 Eh
Thermal correction to Energy 0.589061 Eh
Thermal correction to Enthalpy 0.590006 Eh
Thermal correction to Gibbs Free Energy 0.491319 Eh
Sum of electronic and zero-point Energies -1653.292617 Eh
Sum of electronic and thermal Energies -1653.257429 Eh
Sum of electronic and thermal Enthalpies -1653.256485 Eh
Sum of electronic and thermal Free Energies -1653.355172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2998 -0.8676 1.7240 3.8228

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7834 -206.1291 -196.2342 6.5668 -1.0860 9.7195

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