GENERAL INFO

Title: /3e-pcy3/3e-pcy3-02-ts-rxt-c1/3e-pcy3-02-ts-rxt-c1-opt 3e-pcy3-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4893
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H44BO4PPd
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: -1885.70441320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 2.7882 3.9659 4.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7852 -237.7189 -233.2650 -0.1550 2.5667 -6.2121

JOB |

Energies

Energy Value Units
SCF Done: -1885.70441320 Eh
Zero-point correction 0.666308 Eh
Thermal correction to Energy 0.703031 Eh
Thermal correction to Enthalpy 0.703975 Eh
Thermal correction to Gibbs Free Energy 0.599302 Eh
Sum of electronic and zero-point Energies -1885.038105 Eh
Sum of electronic and thermal Energies -1885.001382 Eh
Sum of electronic and thermal Enthalpies -1885.000438 Eh
Sum of electronic and thermal Free Energies -1885.105111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1539 2.7882 3.9659 4.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7851 -237.7189 -233.2648 -0.1551 2.5668 -6.2122

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