GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-32-ts-xb-t3/3x-tbubrettphos-32-ts-xb-t3-opt 3x-tbubrettphos-32-ts-xb-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3463
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H59O4PPd
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: -2364.15196629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7839 4.5747 -0.6304 6.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5286 -303.5486 -306.1978 8.2805 0.7109 -10.9121

JOB |

Energies

Energy Value Units
SCF Done: -2364.15196629 Eh
Zero-point correction 0.886433 Eh
Thermal correction to Energy 0.941242 Eh
Thermal correction to Enthalpy 0.942186 Eh
Thermal correction to Gibbs Free Energy 0.803072 Eh
Sum of electronic and zero-point Energies -2363.265533 Eh
Sum of electronic and thermal Energies -2363.210724 Eh
Sum of electronic and thermal Enthalpies -2363.209780 Eh
Sum of electronic and thermal Free Energies -2363.348894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7839 4.5747 -0.6303 6.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5288 -303.5487 -306.1978 8.2805 0.7108 -10.9121

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