GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-23-ts-c5-c6 3q-adjohnphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2170
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: -2498.13980939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9165 1.7857 3.1395 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.0395 -314.4867 -309.9793 15.4768 5.6370 3.9906

JOB |

Energies

Energy Value Units
SCF Done: -2498.13980939 Eh
Zero-point correction 0.840578 Eh
Thermal correction to Energy 0.886250 Eh
Thermal correction to Enthalpy 0.887195 Eh
Thermal correction to Gibbs Free Energy 0.765716 Eh
Sum of electronic and zero-point Energies -2497.299231 Eh
Sum of electronic and thermal Energies -2497.253559 Eh
Sum of electronic and thermal Enthalpies -2497.252615 Eh
Sum of electronic and thermal Free Energies -2497.374093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9165 1.7857 3.1395 6.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-313.0396 -314.4867 -309.9794 15.4769 5.6370 3.9905

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