GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-12-ts-rxt-t1 3p-me4tbuxphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2224
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.16151114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0665 2.0965 -3.0080 7.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.7266 -306.8843 -320.7307 10.6250 -0.1542 -1.2658

JOB |

Energies

Energy Value Units
SCF Done: -2468.16151114 Eh
Zero-point correction 0.956616 Eh
Thermal correction to Energy 1.014740 Eh
Thermal correction to Enthalpy 1.015685 Eh
Thermal correction to Gibbs Free Energy 0.868952 Eh
Sum of electronic and zero-point Energies -2467.204895 Eh
Sum of electronic and thermal Energies -2467.146771 Eh
Sum of electronic and thermal Enthalpies -2467.145827 Eh
Sum of electronic and thermal Free Energies -2467.292559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0665 2.0966 -3.0080 7.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.7265 -306.8843 -320.7306 10.6251 -0.1542 -1.2658

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