GENERAL INFO

Title: /3e-pcy3/3e-pcy3-20-ts-t3-t4/3e-pcy3-20-ts-t3-t4-opt 3e-pcy3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4857
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H43O2PPd
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: -1709.95854345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9874 0.3970 -1.8164 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5547 -222.8996 -213.1535 6.0970 0.7055 -3.6754

JOB |

Energies

Energy Value Units
SCF Done: -1709.95854345 Eh
Zero-point correction 0.637300 Eh
Thermal correction to Energy 0.671161 Eh
Thermal correction to Enthalpy 0.672105 Eh
Thermal correction to Gibbs Free Energy 0.571498 Eh
Sum of electronic and zero-point Energies -1709.321243 Eh
Sum of electronic and thermal Energies -1709.287383 Eh
Sum of electronic and thermal Enthalpies -1709.286439 Eh
Sum of electronic and thermal Free Energies -1709.387046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9874 0.3970 -1.8164 2.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5547 -222.8996 -213.1535 6.0970 0.7055 -3.6754

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