GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-23-ts-c5-c6/3j-iprjohnphos-23-ts-c5-c6-opt 3j-iprjohnphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4459
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H36BO5PPd
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: -1956.02049687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2472 5.4936 -0.7820 5.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1800 -231.2464 -232.4022 -1.9831 1.4154 -3.9371

JOB |

Energies

Energy Value Units
SCF Done: -1956.02049687 Eh
Zero-point correction 0.569521 Eh
Thermal correction to Energy 0.608241 Eh
Thermal correction to Enthalpy 0.609186 Eh
Thermal correction to Gibbs Free Energy 0.500074 Eh
Sum of electronic and zero-point Energies -1955.450975 Eh
Sum of electronic and thermal Energies -1955.412256 Eh
Sum of electronic and thermal Enthalpies -1955.411311 Eh
Sum of electronic and thermal Free Energies -1955.520423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2472 5.4936 -0.7821 5.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1801 -231.2464 -232.4024 -1.9831 1.4154 -3.9370

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