GENERAL INFO

Title: /9f-pcpr3/9f-pcpr3-07-ts-c2-c3 9f-pcpr3-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/406
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C19H28BO5PPd
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: -1608.85250011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 4.1232 -1.3456 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6570 -174.2299 -178.6513 -4.3923 1.8122 0.2438

JOB |

Energies

Energy Value Units
SCF Done: -1608.85250011 Eh
Zero-point correction 0.433806 Eh
Thermal correction to Energy 0.464044 Eh
Thermal correction to Enthalpy 0.464988 Eh
Thermal correction to Gibbs Free Energy 0.371992 Eh
Sum of electronic and zero-point Energies -1608.418694 Eh
Sum of electronic and thermal Energies -1608.388456 Eh
Sum of electronic and thermal Enthalpies -1608.387512 Eh
Sum of electronic and thermal Free Energies -1608.480508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9461 4.1232 -1.3456 4.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6569 -174.2299 -178.6513 -4.3924 1.8121 0.2438

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