GENERAL INFO

Title: /3t-tbujohnphos/3t-tbujohnphos-12-ts-rxt-t1/3t-tbujohnphos-12-ts-rxt-t1-opt 3t-tbujohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3837
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H38BO4PPd
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: -1958.15691848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9853 3.5339 -0.6706 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8431 -238.8707 -239.1083 11.1253 1.0830 -0.4561

JOB |

Energies

Energy Value Units
SCF Done: -1958.15691848 Eh
Zero-point correction 0.603825 Eh
Thermal correction to Energy 0.642421 Eh
Thermal correction to Enthalpy 0.643365 Eh
Thermal correction to Gibbs Free Energy 0.537015 Eh
Sum of electronic and zero-point Energies -1957.553093 Eh
Sum of electronic and thermal Energies -1957.514498 Eh
Sum of electronic and thermal Enthalpies -1957.513554 Eh
Sum of electronic and thermal Free Energies -1957.619903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9853 3.5339 -0.6706 6.9830

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8432 -238.8707 -239.1084 11.1253 1.0831 -0.4562

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