GENERAL INFO

Title: /3r-xphos/3r-xphos-25-ts-t5-t6/3r-xphos-25-ts-t5-t6-opt 3r-xphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3943
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: -2542.14746358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9529 0.1260 -0.7930 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6134 -327.7282 -329.6114 -4.6041 -2.1641 -4.7476

JOB |

Energies

Energy Value Units
SCF Done: -2542.14746358 Eh
Zero-point correction 0.944467 Eh
Thermal correction to Energy 0.999818 Eh
Thermal correction to Enthalpy 1.000762 Eh
Thermal correction to Gibbs Free Energy 0.857302 Eh
Sum of electronic and zero-point Energies -2541.202997 Eh
Sum of electronic and thermal Energies -2541.147645 Eh
Sum of electronic and thermal Enthalpies -2541.146701 Eh
Sum of electronic and thermal Free Energies -2541.290161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9529 0.1259 -0.7930 2.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.6134 -327.7282 -329.6113 -4.6035 -2.1643 -4.7476

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