GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-12-ts-rxt-t1/3h-ptbu3-12-ts-rxt-t1-opt 3h-ptbu3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4643
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H38BO4PPd
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: -1653.84869308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6063 3.3389 -1.2376 5.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7142 -192.8636 -199.8198 8.0050 7.7436 -5.2526

JOB |

Energies

Energy Value Units
SCF Done: -1653.84869308 Eh
Zero-point correction 0.555251 Eh
Thermal correction to Energy 0.589827 Eh
Thermal correction to Enthalpy 0.590771 Eh
Thermal correction to Gibbs Free Energy 0.494130 Eh
Sum of electronic and zero-point Energies -1653.293442 Eh
Sum of electronic and thermal Energies -1653.258866 Eh
Sum of electronic and thermal Enthalpies -1653.257922 Eh
Sum of electronic and thermal Free Energies -1653.354563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6063 3.3389 -1.2376 5.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7141 -192.8635 -199.8199 8.0051 7.7437 -5.2526

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