GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6ome12-ts-rxt-t1/3h-ptbu3-6ome12-ts-rxt-t1-opt 3h_ptbu3_6ome12_ts_rxt_t1
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5581
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C23H40BO5PPd
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: -1768.16342025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5239 4.5947 0.0577 5.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7691 -201.2922 -211.8173 14.9831 13.7371 -0.6956

JOB |

Energies

Energy Value Units
SCF Done: -1768.16342025 Eh
Zero-point correction 0.586405 Eh
Thermal correction to Energy 0.623731 Eh
Thermal correction to Enthalpy 0.624676 Eh
Thermal correction to Gibbs Free Energy 0.521680 Eh
Sum of electronic and zero-point Energies -1767.577016 Eh
Sum of electronic and thermal Energies -1767.539689 Eh
Sum of electronic and thermal Enthalpies -1767.538745 Eh
Sum of electronic and thermal Free Energies -1767.641740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5239 4.5947 0.0577 5.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7692 -201.2922 -211.8173 14.9831 13.7370 -0.6956

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