GENERAL INFO

Title: /3b-phjohnphos/3b-phjohnphos-14-ts-t1-t2 3b-phjohnphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1447
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: -2105.53013726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1702 -1.2113 0.1032 3.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8148 -250.5930 -244.8517 6.8161 -5.9778 5.7207

JOB |

Energies

Energy Value Units
SCF Done: -2105.53013726 Eh
Zero-point correction 0.541464 Eh
Thermal correction to Energy 0.579803 Eh
Thermal correction to Enthalpy 0.580748 Eh
Thermal correction to Gibbs Free Energy 0.468862 Eh
Sum of electronic and zero-point Energies -2104.988674 Eh
Sum of electronic and thermal Energies -2104.950334 Eh
Sum of electronic and thermal Enthalpies -2104.949390 Eh
Sum of electronic and thermal Free Energies -2105.061275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1701 -1.2113 0.1032 3.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8145 -250.5930 -244.8516 6.8161 -5.9780 5.7208

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