GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-44-ts-t3-p1 3k-tbujohnphos-44-ts-t3-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2347
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C50H64O2P2Pd
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: -2900.35250075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4044 2.2278 -3.0373 5.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.7018 -352.4980 -362.1100 1.2231 10.4344 1.5450

JOB |

Energies

Energy Value Units
SCF Done: -2900.35250075 Eh
Zero-point correction 0.985296 Eh
Thermal correction to Energy 1.046224 Eh
Thermal correction to Enthalpy 1.047168 Eh
Thermal correction to Gibbs Free Energy 0.893182 Eh
Sum of electronic and zero-point Energies -2899.367204 Eh
Sum of electronic and thermal Energies -2899.306277 Eh
Sum of electronic and thermal Enthalpies -2899.305333 Eh
Sum of electronic and thermal Free Energies -2899.459319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4043 2.2278 -3.0373 5.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-331.7024 -352.4985 -362.1102 1.2232 10.4343 1.5449

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