GENERAL INFO

Title: /3i-xphos/3i-xphos-38-ts-yb-c1 3i-xphos-38-ts-yb-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2391
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H62BO5PPd
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: -2542.13127169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8864 -3.1054 -0.2055 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4430 -324.6224 -318.5843 6.3084 -2.3559 -5.0910

JOB |

Energies

Energy Value Units
SCF Done: -2542.13127169 Eh
Zero-point correction 0.948892 Eh
Thermal correction to Energy 1.004346 Eh
Thermal correction to Enthalpy 1.005290 Eh
Thermal correction to Gibbs Free Energy 0.862093 Eh
Sum of electronic and zero-point Energies -2541.182379 Eh
Sum of electronic and thermal Energies -2541.126926 Eh
Sum of electronic and thermal Enthalpies -2541.125981 Eh
Sum of electronic and thermal Free Energies -2541.269179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8864 -3.1054 -0.2055 5.7933

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.4430 -324.6224 -318.5843 6.3084 -2.3559 -5.0910

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