GENERAL INFO

Title: /9h-pme3/9h-pme3-07-ts-c2-c3 9h-pme3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/287
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H22BO5PPd
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: -1377.14294308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 4.8431 -0.2474 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9498 -135.5432 -144.2062 -6.9381 2.8939 1.1692

JOB |

Energies

Energy Value Units
SCF Done: -1377.14294308 Eh
Zero-point correction 0.332394 Eh
Thermal correction to Energy 0.357734 Eh
Thermal correction to Enthalpy 0.358678 Eh
Thermal correction to Gibbs Free Energy 0.277854 Eh
Sum of electronic and zero-point Energies -1376.810549 Eh
Sum of electronic and thermal Energies -1376.785209 Eh
Sum of electronic and thermal Enthalpies -1376.784265 Eh
Sum of electronic and thermal Free Energies -1376.865089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1196 4.8431 -0.2474 4.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9500 -135.5432 -144.2062 -6.9381 2.8939 1.1691

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