GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-25-ts-t5-t6/3h-ptbu3-25-ts-t5-t6-opt 3h-ptbu3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4617
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C22H40BO5PPd
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: -1730.15261711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3203 -1.4154 0.9762 2.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4043 -206.8616 -203.4636 -5.1406 0.8663 -8.2428

JOB |

Energies

Energy Value Units
SCF Done: -1730.15261711 Eh
Zero-point correction 0.574955 Eh
Thermal correction to Energy 0.612403 Eh
Thermal correction to Enthalpy 0.613347 Eh
Thermal correction to Gibbs Free Energy 0.509150 Eh
Sum of electronic and zero-point Energies -1729.577663 Eh
Sum of electronic and thermal Energies -1729.540214 Eh
Sum of electronic and thermal Enthalpies -1729.539270 Eh
Sum of electronic and thermal Free Energies -1729.643467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3203 -1.4154 0.9762 2.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4047 -206.8617 -203.4636 -5.1406 0.8661 -8.2428

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