GENERAL INFO

Title: /3l-tbumephos/3l-tbumephos-23-ts-c5-c6 3l-tbumephos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/951
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H42BO5PPd
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: -2073.69590888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9316 6.1575 0.7875 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3862 -251.7505 -253.9175 -5.5327 4.7017 -2.1750

JOB |

Energies

Energy Value Units
SCF Done: -2073.69590888 Eh
Zero-point correction 0.650093 Eh
Thermal correction to Energy 0.693239 Eh
Thermal correction to Enthalpy 0.694183 Eh
Thermal correction to Gibbs Free Energy 0.578044 Eh
Sum of electronic and zero-point Energies -2073.045816 Eh
Sum of electronic and thermal Energies -2073.002670 Eh
Sum of electronic and thermal Enthalpies -2073.001726 Eh
Sum of electronic and thermal Free Energies -2073.117864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9316 6.1575 0.7874 6.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3866 -251.7507 -253.9177 -5.5328 4.7017 -2.1748

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