GENERAL INFO

Title: /2e-pipr3/2e-pipr3-02-ts-rxt-c1 2e-pipr3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1985
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: -1536.17074191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5300 4.4274 -0.9709 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7164 -181.7792 -174.7493 -1.9105 -4.7177 -7.2959

JOB |

Energies

Energy Value Units
SCF Done: -1536.17074191 Eh
Zero-point correction 0.472157 Eh
Thermal correction to Energy 0.503759 Eh
Thermal correction to Enthalpy 0.504703 Eh
Thermal correction to Gibbs Free Energy 0.411332 Eh
Sum of electronic and zero-point Energies -1535.698585 Eh
Sum of electronic and thermal Energies -1535.666983 Eh
Sum of electronic and thermal Enthalpies -1535.666039 Eh
Sum of electronic and thermal Free Energies -1535.759410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5300 4.4274 -0.9708 4.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7163 -181.7793 -174.7494 -1.9105 -4.7179 -7.2959

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