GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-6omee18-ts-et2-et3/3h-ptbu3-6omee18-ts-et2-et3-opt 3h_ptbu3_6omee18_ts_et2_et3
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5533
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C29H52BO6PPd
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: -2078.66157118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6368 1.8422 2.7538 4.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3734 -249.8269 -255.0228 6.4143 -0.4288 -6.8042

JOB |

Energies

Energy Value Units
SCF Done: -2078.66157118 Eh
Zero-point correction 0.752083 Eh
Thermal correction to Energy 0.800251 Eh
Thermal correction to Enthalpy 0.801195 Eh
Thermal correction to Gibbs Free Energy 0.673418 Eh
Sum of electronic and zero-point Energies -2077.909488 Eh
Sum of electronic and thermal Energies -2077.861320 Eh
Sum of electronic and thermal Enthalpies -2077.860376 Eh
Sum of electronic and thermal Free Energies -2077.988154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6369 1.8422 2.7538 4.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.3733 -249.8269 -255.0227 6.4144 -0.4287 -6.8042

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