GENERAL INFO

Title: /3h-ptbu3/3h-ptbu3-07-ts-c2-c3/3h-ptbu3-07-ts-c2-c3-opt 3h-ptbu3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4653
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: -1730.20134483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9827 4.2161 0.3333 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3490 -205.7486 -202.5795 -3.8007 1.5793 1.0532

JOB |

Energies

Energy Value Units
SCF Done: -1730.20134483 Eh
Zero-point correction 0.581109 Eh
Thermal correction to Energy 0.617902 Eh
Thermal correction to Enthalpy 0.618847 Eh
Thermal correction to Gibbs Free Energy 0.517191 Eh
Sum of electronic and zero-point Energies -1729.620236 Eh
Sum of electronic and thermal Energies -1729.583442 Eh
Sum of electronic and thermal Enthalpies -1729.582498 Eh
Sum of electronic and thermal Free Energies -1729.684154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9827 4.2160 0.3333 4.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3494 -205.7486 -202.5795 -3.8007 1.5793 1.0533

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