GENERAL INFO

Title: /3e-pcy3/3e-pcy3-94-ts-hc3-pd0boh3/3e-pcy3-94-ts-hc3-pd0boh3-opt 3e-pcy3-94-ts-hc3-pd0boh3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4787
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: -2194.58970543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6799 3.5111 0.6548 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6624 -287.5550 -272.2870 -3.9917 1.6699 -1.2048

JOB |

Energies

Energy Value Units
SCF Done: -2194.58970543 Eh
Zero-point correction 0.785643 Eh
Thermal correction to Energy 0.829625 Eh
Thermal correction to Enthalpy 0.830569 Eh
Thermal correction to Gibbs Free Energy 0.706555 Eh
Sum of electronic and zero-point Energies -2193.804062 Eh
Sum of electronic and thermal Energies -2193.760081 Eh
Sum of electronic and thermal Enthalpies -2193.759137 Eh
Sum of electronic and thermal Free Energies -2193.883150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6799 3.5111 0.6548 3.9469

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.6626 -287.5552 -272.2870 -3.9917 1.6699 -1.2046

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