GENERAL INFO

Title: /3e-pcy3/3e-pcy3-92-ts-hc2-hc3/3e-pcy3-92-ts-hc2-hc3-opt 3e-pcy3-92-ts-hc2-hc3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4791
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C38H50BO3PPd
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: -2194.57615492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6911 -4.2338 1.5838 5.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6079 -290.5920 -274.6122 -10.8433 -1.6150 5.4244

JOB |

Energies

Energy Value Units
SCF Done: -2194.57615492 Eh
Zero-point correction 0.785885 Eh
Thermal correction to Energy 0.829524 Eh
Thermal correction to Enthalpy 0.830468 Eh
Thermal correction to Gibbs Free Energy 0.707960 Eh
Sum of electronic and zero-point Energies -2193.790270 Eh
Sum of electronic and thermal Energies -2193.746631 Eh
Sum of electronic and thermal Enthalpies -2193.745686 Eh
Sum of electronic and thermal Free Energies -2193.868195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6911 -4.2338 1.5840 5.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.6079 -290.5921 -274.6126 -10.8432 -1.6152 5.4247

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