GENERAL INFO

Title: /3g-ptbu2cy/3g-ptbu2cy-14-ts-t1-t2/3g-ptbu2cy-14-ts-t1-t2-opt 3g-ptbu2cy-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4693
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.14078897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6635 -0.4475 1.7021 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6339 -210.2269 -210.3565 10.7949 -7.4778 8.5514

JOB |

Energies

Energy Value Units
SCF Done: -1731.14078897 Eh
Zero-point correction 0.590858 Eh
Thermal correction to Energy 0.626791 Eh
Thermal correction to Enthalpy 0.627735 Eh
Thermal correction to Gibbs Free Energy 0.526049 Eh
Sum of electronic and zero-point Energies -1730.549931 Eh
Sum of electronic and thermal Energies -1730.513998 Eh
Sum of electronic and thermal Enthalpies -1730.513054 Eh
Sum of electronic and thermal Free Energies -1730.614740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6635 -0.4474 1.7021 4.0643

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6339 -210.2269 -210.3564 10.7947 -7.4779 8.5514

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