GENERAL INFO

Title: /3n-tbuxphos/3n-tbuxphos-33-ts-rxt-ya 3n-tbuxphos-33-ts-rxt-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2292
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: -2311.26362503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8738 4.7533 -0.9689 9.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1325 -277.2287 -299.9760 -5.0868 -0.7733 -4.9460

JOB |

Energies

Energy Value Units
SCF Done: -2311.26362503 Eh
Zero-point correction 0.849267 Eh
Thermal correction to Energy 0.900929 Eh
Thermal correction to Enthalpy 0.901873 Eh
Thermal correction to Gibbs Free Energy 0.768440 Eh
Sum of electronic and zero-point Energies -2310.414358 Eh
Sum of electronic and thermal Energies -2310.362696 Eh
Sum of electronic and thermal Enthalpies -2310.361752 Eh
Sum of electronic and thermal Free Energies -2310.495185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8738 4.7533 -0.9689 9.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.1321 -277.2285 -299.9759 -5.0867 -0.7733 -4.9461

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