GENERAL INFO

Title: /3c-pipr3/3c-pipr3-12-ts-rxt-t1/3c-pipr3-12-ts-rxt-t1-opt 3c-pipr3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5009
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H32BO4PPd
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: -1536.17600931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4427 3.3564 -1.4955 5.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0779 -175.7103 -177.2893 7.3495 6.2647 -6.0540

JOB |

Energies

Energy Value Units
SCF Done: -1536.17600931 Eh
Zero-point correction 0.472864 Eh
Thermal correction to Energy 0.504005 Eh
Thermal correction to Enthalpy 0.504949 Eh
Thermal correction to Gibbs Free Energy 0.413147 Eh
Sum of electronic and zero-point Energies -1535.703145 Eh
Sum of electronic and thermal Energies -1535.672004 Eh
Sum of electronic and thermal Enthalpies -1535.671060 Eh
Sum of electronic and thermal Free Energies -1535.762862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4427 3.3563 -1.4955 5.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0780 -175.7103 -177.2892 7.3494 6.2647 -6.0540

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