GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-25-ts-t5-t6 3q-adjohnphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2168
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H52BO5PPd
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: -2498.14463828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8173 0.5991 -0.2317 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5532 -317.1399 -310.4433 8.0434 3.3713 -6.6253

JOB |

Energies

Energy Value Units
SCF Done: -2498.14463828 Eh
Zero-point correction 0.841002 Eh
Thermal correction to Energy 0.886541 Eh
Thermal correction to Enthalpy 0.887485 Eh
Thermal correction to Gibbs Free Energy 0.765464 Eh
Sum of electronic and zero-point Energies -2497.303636 Eh
Sum of electronic and thermal Energies -2497.258098 Eh
Sum of electronic and thermal Enthalpies -2497.257153 Eh
Sum of electronic and thermal Free Energies -2497.379175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8173 0.5991 -0.2317 2.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.5532 -317.1399 -310.4432 8.0433 3.3712 -6.6253

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