GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-02-ts-rxt-c1 3n-tbuxphos-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2322
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C39H56BO4PPd
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: -2311.25193963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0927 -5.9465 0.5488 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1111 -293.9014 -298.2882 9.2617 0.6037 -3.6328

JOB |

Energies

Energy Value Units
SCF Done: -2311.25193963 Eh
Zero-point correction 0.847639 Eh
Thermal correction to Energy 0.900129 Eh
Thermal correction to Enthalpy 0.901073 Eh
Thermal correction to Gibbs Free Energy 0.765676 Eh
Sum of electronic and zero-point Energies -2310.404300 Eh
Sum of electronic and thermal Energies -2310.351811 Eh
Sum of electronic and thermal Enthalpies -2310.350867 Eh
Sum of electronic and thermal Free Energies -2310.486263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0928 -5.9465 0.5488 5.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1113 -293.9014 -298.2881 9.2616 0.6036 -3.6328

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