GENERAL INFO

Title: /3b-potol3/3b-potol3-02-ts-rxt-c1/3b-potol3-02-ts-rxt-c1-opt 3b-potol3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5083
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H32BO4PPd
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: -1992.61360786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0638 4.6241 -1.7784 6.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0578 -233.1766 -231.3252 -7.9544 -7.2545 3.7469

JOB |

Energies

Energy Value Units
SCF Done: -1992.61360786 Eh
Zero-point correction 0.543736 Eh
Thermal correction to Energy 0.581505 Eh
Thermal correction to Enthalpy 0.582449 Eh
Thermal correction to Gibbs Free Energy 0.475079 Eh
Sum of electronic and zero-point Energies -1992.069872 Eh
Sum of electronic and thermal Energies -1992.032103 Eh
Sum of electronic and thermal Enthalpies -1992.031159 Eh
Sum of electronic and thermal Free Energies -1992.138529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0637 4.6241 -1.7784 6.4077

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0579 -233.1767 -231.3253 -7.9544 -7.2547 3.7469

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