GENERAL INFO

Title: /3o-tbubrettphos/3o-tbubrettphos-10-ts-c3-c4 3o-tbubrettphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2269
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: -2364.11706234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2028 -2.9696 2.2948 4.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3973 -308.5711 -299.0599 6.7440 -5.5721 -0.2821

JOB |

Energies

Energy Value Units
SCF Done: -2364.11706234 Eh
Zero-point correction 0.882363 Eh
Thermal correction to Energy 0.937106 Eh
Thermal correction to Enthalpy 0.938050 Eh
Thermal correction to Gibbs Free Energy 0.796969 Eh
Sum of electronic and zero-point Energies -2363.234700 Eh
Sum of electronic and thermal Energies -2363.179956 Eh
Sum of electronic and thermal Enthalpies -2363.179012 Eh
Sum of electronic and thermal Free Energies -2363.320093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2028 -2.9696 2.2948 4.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.3970 -308.5709 -299.0598 6.7439 -5.5722 -0.2821

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