GENERAL INFO

Title: /9b-cptjohnphos/9b-cptjohnphos-20-ts-t3-t4 9b-cptjohnphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/597
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H37O2PPd
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: -1858.49895510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9687 1.1022 -0.1998 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2708 -224.8101 -241.9839 -0.0435 6.3219 -6.0897

JOB |

Energies

Energy Value Units
SCF Done: -1858.49895510 Eh
Zero-point correction 0.591443 Eh
Thermal correction to Energy 0.627148 Eh
Thermal correction to Enthalpy 0.628092 Eh
Thermal correction to Gibbs Free Energy 0.522182 Eh
Sum of electronic and zero-point Energies -1857.907512 Eh
Sum of electronic and thermal Energies -1857.871807 Eh
Sum of electronic and thermal Enthalpies -1857.870863 Eh
Sum of electronic and thermal Free Energies -1857.976773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9687 1.1022 -0.1997 2.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.2707 -224.8101 -241.9839 -0.0434 6.3218 -6.0897

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