GENERAL INFO

Title: /3q-adjohnphos/3q-adjohnphos-17-ts-t2-t3 3q-adjohnphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2176
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: -2498.14596922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1243 1.5240 0.4183 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.9485 -305.6046 -327.4367 -2.0241 -1.6080 -8.5485

JOB |

Energies

Energy Value Units
SCF Done: -2498.14596922 Eh
Zero-point correction 0.843656 Eh
Thermal correction to Energy 0.890671 Eh
Thermal correction to Enthalpy 0.891615 Eh
Thermal correction to Gibbs Free Energy 0.764424 Eh
Sum of electronic and zero-point Energies -2497.302313 Eh
Sum of electronic and thermal Energies -2497.255299 Eh
Sum of electronic and thermal Enthalpies -2497.254355 Eh
Sum of electronic and thermal Free Energies -2497.381545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1244 1.5240 0.4183 1.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.9489 -305.6045 -327.4367 -2.0241 -1.6080 -8.5485

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