GENERAL INFO

Title: /2g-pcy3/2g-pcy3-10-ts-c3-c4 2g-pcy3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1845
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: -1709.96734014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5152 3.9317 -3.2154 5.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3959 -215.2092 -225.2026 1.4014 -6.0948 4.3928

JOB |

Energies

Energy Value Units
SCF Done: -1709.96734014 Eh
Zero-point correction 0.638183 Eh
Thermal correction to Energy 0.671735 Eh
Thermal correction to Enthalpy 0.672679 Eh
Thermal correction to Gibbs Free Energy 0.574699 Eh
Sum of electronic and zero-point Energies -1709.329157 Eh
Sum of electronic and thermal Energies -1709.295605 Eh
Sum of electronic and thermal Enthalpies -1709.294661 Eh
Sum of electronic and thermal Free Energies -1709.392641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5151 3.9318 -3.2154 5.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3957 -215.2092 -225.2025 1.4014 -6.0948 4.3928

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