GENERAL INFO

Title: /9h-pme3/9h-pme3-04-ts-c1-c2/9h-pme3-04-ts-c1-c2-opt 9h-pme3-04-ts-c1-c2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2805
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C13H20BO4PPd
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: -1300.78839808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5201 -2.6208 0.3280 5.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0076 -140.5498 -128.5330 0.7890 -1.1993 -2.4828

JOB |

Energies

Energy Value Units
SCF Done: -1300.78839808 Eh
Zero-point correction 0.305327 Eh
Thermal correction to Energy 0.328936 Eh
Thermal correction to Enthalpy 0.329881 Eh
Thermal correction to Gibbs Free Energy 0.253487 Eh
Sum of electronic and zero-point Energies -1300.483071 Eh
Sum of electronic and thermal Energies -1300.459462 Eh
Sum of electronic and thermal Enthalpies -1300.458517 Eh
Sum of electronic and thermal Free Energies -1300.534911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5201 -2.6208 0.3280 5.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0076 -140.5499 -128.5330 0.7890 -1.1994 -2.4828

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