GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-02-ts-rxt-c1/3k-phjohnphos-02-ts-rxt-c1-opt 3k-phjohnphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4421
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H30BO4PPd
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: -2105.52523242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4504 3.8090 -1.6661 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4935 -251.9928 -243.0795 -10.0874 -10.2911 -5.5870

JOB |

Energies

Energy Value Units
SCF Done: -2105.52523242 Eh
Zero-point correction 0.542174 Eh
Thermal correction to Energy 0.579919 Eh
Thermal correction to Enthalpy 0.580863 Eh
Thermal correction to Gibbs Free Energy 0.472552 Eh
Sum of electronic and zero-point Energies -2104.983059 Eh
Sum of electronic and thermal Energies -2104.945314 Eh
Sum of electronic and thermal Enthalpies -2104.944370 Eh
Sum of electronic and thermal Free Energies -2105.052681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4504 3.8090 -1.6660 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.4933 -251.9928 -243.0793 -10.0876 -10.2912 -5.5870

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