GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-14-ts-t1-t2/3j-iprjohnphos-14-ts-t1-t2-opt 3j-iprjohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4477
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H34BO4PPd
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: -1879.70647970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6272 0.1387 -2.0296 4.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0879 -212.8003 -239.4328 -3.5126 7.0719 -3.7843

JOB |

Energies

Energy Value Units
SCF Done: -1879.70647970 Eh
Zero-point correction 0.547800 Eh
Thermal correction to Energy 0.584744 Eh
Thermal correction to Enthalpy 0.585688 Eh
Thermal correction to Gibbs Free Energy 0.479936 Eh
Sum of electronic and zero-point Energies -1879.158679 Eh
Sum of electronic and thermal Energies -1879.121736 Eh
Sum of electronic and thermal Enthalpies -1879.120792 Eh
Sum of electronic and thermal Free Energies -1879.226543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6272 0.1387 -2.0295 4.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0880 -212.8002 -239.4328 -3.5125 7.0719 -3.7843

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