GENERAL INFO

Title: /3w-tbuxphos/3w-tbuxphos-07-ts-c2-c3/3w-tbuxphos-07-ts-c2-c3-opt 3w-tbuxphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3643
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H58BO5PPd
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: -2387.59989694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 4.3989 1.2709 5.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0385 -293.7008 -306.0989 1.6591 0.2929 -4.1201

JOB |

Energies

Energy Value Units
SCF Done: -2387.59989694 Eh
Zero-point correction 0.875713 Eh
Thermal correction to Energy 0.929125 Eh
Thermal correction to Enthalpy 0.930069 Eh
Thermal correction to Gibbs Free Energy 0.793317 Eh
Sum of electronic and zero-point Energies -2386.724184 Eh
Sum of electronic and thermal Energies -2386.670772 Eh
Sum of electronic and thermal Enthalpies -2386.669828 Eh
Sum of electronic and thermal Free Energies -2386.806580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2344 4.3989 1.2708 5.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0381 -293.7009 -306.0990 1.6591 0.2929 -4.1201

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