GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-20-ts-t3-t4 3n-tbuxphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2304
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H55O2PPd
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: -2135.51614788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9279 0.9982 -0.2768 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0635 -280.0033 -288.5792 -3.9419 1.5357 -7.2520

JOB |

Energies

Energy Value Units
SCF Done: -2135.51614788 Eh
Zero-point correction 0.820167 Eh
Thermal correction to Energy 0.869171 Eh
Thermal correction to Enthalpy 0.870115 Eh
Thermal correction to Gibbs Free Energy 0.741412 Eh
Sum of electronic and zero-point Energies -2134.695981 Eh
Sum of electronic and thermal Energies -2134.646977 Eh
Sum of electronic and thermal Enthalpies -2134.646033 Eh
Sum of electronic and thermal Free Energies -2134.774736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 0.9982 -0.2769 2.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.0631 -280.0032 -288.5794 -3.9420 1.5360 -7.2519

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