GENERAL INFO

Title: /3k-phjohnphos/3k-phjohnphos-12-ts-rxt-t1/3k-phjohnphos-12-ts-rxt-t1-opt 3k-phjohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4401
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: -2105.53185749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2450 -1.0809 -4.8055 7.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4226 -244.4315 -252.3461 0.3853 -8.3239 -3.4586

JOB |

Energies

Energy Value Units
SCF Done: -2105.53185749 Eh
Zero-point correction 0.543249 Eh
Thermal correction to Energy 0.580628 Eh
Thermal correction to Enthalpy 0.581572 Eh
Thermal correction to Gibbs Free Energy 0.473445 Eh
Sum of electronic and zero-point Energies -2104.988609 Eh
Sum of electronic and thermal Energies -2104.951230 Eh
Sum of electronic and thermal Enthalpies -2104.950286 Eh
Sum of electronic and thermal Free Energies -2105.058412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2450 -1.0809 -4.8055 7.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4226 -244.4315 -252.3461 0.3853 -8.3238 -3.4586

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