GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-25-ts-t5-t6/3j-iprjohnphos-25-ts-t5-t6-opt 3j-iprjohnphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4455
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: -1956.01363888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6733 -1.4104 0.3817 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1128 -235.9846 -223.4361 -0.8962 -3.2729 -0.6811

JOB |

Energies

Energy Value Units
SCF Done: -1956.01363888 Eh
Zero-point correction 0.568985 Eh
Thermal correction to Energy 0.608051 Eh
Thermal correction to Enthalpy 0.608995 Eh
Thermal correction to Gibbs Free Energy 0.498649 Eh
Sum of electronic and zero-point Energies -1955.444654 Eh
Sum of electronic and thermal Energies -1955.405588 Eh
Sum of electronic and thermal Enthalpies -1955.404644 Eh
Sum of electronic and thermal Free Energies -1955.514989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6733 -1.4104 0.3817 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1127 -235.9846 -223.4362 -0.8962 -3.2729 -0.6812

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