GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-23-ts-c5-c6 3k-tbujohnphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1026
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.46172833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9224 0.5110 -5.1847 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7458 -239.2715 -243.7415 4.0647 -5.0045 -1.9210

JOB |

Energies

Energy Value Units
SCF Done: -2034.46172833 Eh
Zero-point correction 0.624216 Eh
Thermal correction to Energy 0.665099 Eh
Thermal correction to Enthalpy 0.666043 Eh
Thermal correction to Gibbs Free Energy 0.555041 Eh
Sum of electronic and zero-point Energies -2033.837512 Eh
Sum of electronic and thermal Energies -2033.796630 Eh
Sum of electronic and thermal Enthalpies -2033.795685 Eh
Sum of electronic and thermal Free Energies -2033.906688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9224 0.5110 -5.1846 5.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7458 -239.2714 -243.7416 4.0648 -5.0043 -1.9210

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