GENERAL INFO

Title: /9g-pet3/9g-pet3-12-ts-rxt-t1 9g-pet3-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/337
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C16H26BO4PPd
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: -1418.48045686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2848 4.5460 -1.8374 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8481 -159.5297 -156.9133 3.1551 4.9196 -9.2289

JOB |

Energies

Energy Value Units
SCF Done: -1418.48045686 Eh
Zero-point correction 0.390206 Eh
Thermal correction to Energy 0.417517 Eh
Thermal correction to Enthalpy 0.418461 Eh
Thermal correction to Gibbs Free Energy 0.333045 Eh
Sum of electronic and zero-point Energies -1418.090251 Eh
Sum of electronic and thermal Energies -1418.062940 Eh
Sum of electronic and thermal Enthalpies -1418.061996 Eh
Sum of electronic and thermal Free Energies -1418.147412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2848 4.5460 -1.8374 5.9018

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8481 -159.5297 -156.9133 3.1551 4.9196 -9.2289

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