GENERAL INFO

Title: /3c-pipr3/3c-pipr3-25-ts-t5-t6/3c-pipr3-25-ts-t5-t6-opt 3c-pipr3-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4983
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H34BO5PPd
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: -1612.48241238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 1.1622 -1.6759 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1898 -187.9898 -180.2341 2.4798 -1.8404 1.6769

JOB |

Energies

Energy Value Units
SCF Done: -1612.48241238 Eh
Zero-point correction 0.492882 Eh
Thermal correction to Energy 0.526951 Eh
Thermal correction to Enthalpy 0.527895 Eh
Thermal correction to Gibbs Free Energy 0.427995 Eh
Sum of electronic and zero-point Energies -1611.989531 Eh
Sum of electronic and thermal Energies -1611.955462 Eh
Sum of electronic and thermal Enthalpies -1611.954518 Eh
Sum of electronic and thermal Free Energies -1612.054417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 1.1622 -1.6758 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1901 -187.9898 -180.2342 2.4796 -1.8407 1.6768

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