GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-10-ts-c3-c4/3k-phjohnphos-10-ts-c3-c4-opt 3k-phjohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4405
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H29O2PPd
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: -1929.78812591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3824 2.5332 1.9183 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0453 -237.0370 -221.1260 -3.5542 -1.7754 -4.2630

JOB |

Energies

Energy Value Units
SCF Done: -1929.78812591 Eh
Zero-point correction 0.514055 Eh
Thermal correction to Energy 0.548611 Eh
Thermal correction to Enthalpy 0.549555 Eh
Thermal correction to Gibbs Free Energy 0.448017 Eh
Sum of electronic and zero-point Energies -1929.274071 Eh
Sum of electronic and thermal Energies -1929.239515 Eh
Sum of electronic and thermal Enthalpies -1929.238571 Eh
Sum of electronic and thermal Free Energies -1929.340109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3824 2.5332 1.9183 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.0456 -237.0373 -221.1262 -3.5542 -1.7753 -4.2630

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