GENERAL INFO

Title: /9c-etjohnphos/9c-etjohnphos-40-ts-t2-p1/9c-etjohnphos-40-ts-t2-p1-opt 9c-etjohnphos-40-ts-t2-p1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3067
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C42H49BO4P2Pd
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: -2762.30757669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0108 3.1030 2.2909 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.3786 -312.5743 -313.3260 0.2165 3.4003 0.0758

JOB |

Energies

Energy Value Units
SCF Done: -2762.30757669 Eh
Zero-point correction 0.791725 Eh
Thermal correction to Energy 0.844960 Eh
Thermal correction to Enthalpy 0.845904 Eh
Thermal correction to Gibbs Free Energy 0.702875 Eh
Sum of electronic and zero-point Energies -2761.515851 Eh
Sum of electronic and thermal Energies -2761.462617 Eh
Sum of electronic and thermal Enthalpies -2761.461673 Eh
Sum of electronic and thermal Free Energies -2761.604701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0108 3.1030 2.2909 4.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-308.3787 -312.5741 -313.3260 0.2166 3.4003 0.0757

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