GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-04-ts-c1-c2/3k-phjohnphos-04-ts-c1-c2-opt 3k-phjohnphos-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4417
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: -2105.53296828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 4.2842 -2.9279 5.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9625 -243.6430 -246.3134 -6.7178 -0.2314 5.6413

JOB |

Energies

Energy Value Units
SCF Done: -2105.53296828 Eh
Zero-point correction 0.541756 Eh
Thermal correction to Energy 0.579551 Eh
Thermal correction to Enthalpy 0.580495 Eh
Thermal correction to Gibbs Free Energy 0.471919 Eh
Sum of electronic and zero-point Energies -2104.991212 Eh
Sum of electronic and thermal Energies -2104.953417 Eh
Sum of electronic and thermal Enthalpies -2104.952473 Eh
Sum of electronic and thermal Free Energies -2105.061049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6162 4.2842 -2.9279 5.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.9624 -243.6430 -246.3133 -6.7179 -0.2313 5.6412

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