GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-07-ts-c2-c3/3j-iprjohnphos-07-ts-c2-c3-opt 3j-iprjohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4491
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: -1956.06390053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7972 4.5610 1.5320 5.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9549 -229.1724 -226.6228 -3.7875 2.1576 -11.6148

JOB |

Energies

Energy Value Units
SCF Done: -1956.06390053 Eh
Zero-point correction 0.575229 Eh
Thermal correction to Energy 0.613433 Eh
Thermal correction to Enthalpy 0.614377 Eh
Thermal correction to Gibbs Free Energy 0.506724 Eh
Sum of electronic and zero-point Energies -1955.488671 Eh
Sum of electronic and thermal Energies -1955.450467 Eh
Sum of electronic and thermal Enthalpies -1955.449523 Eh
Sum of electronic and thermal Free Energies -1955.557176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7972 4.5610 1.5320 5.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9549 -229.1724 -226.6228 -3.7875 2.1577 -11.6148

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