GENERAL INFO

Title: /3f-pcy2tbu/3f-pcy2tbu-02-ts-rxt-c1/3f-pcy2tbu-02-ts-rxt-c1-opt 3f-pcy2tbu-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4771
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C26H42BO4PPd
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: -1808.42248830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 4.4494 1.6484 5.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3297 -223.8201 -215.5300 6.4850 -1.4649 -2.6491

JOB |

Energies

Energy Value Units
SCF Done: -1808.42248830 Eh
Zero-point correction 0.628674 Eh
Thermal correction to Energy 0.664994 Eh
Thermal correction to Enthalpy 0.665938 Eh
Thermal correction to Gibbs Free Energy 0.563463 Eh
Sum of electronic and zero-point Energies -1807.793814 Eh
Sum of electronic and thermal Energies -1807.757494 Eh
Sum of electronic and thermal Enthalpies -1807.756550 Eh
Sum of electronic and thermal Free Energies -1807.859025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1782 4.4494 1.6484 5.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3297 -223.8201 -215.5300 6.4850 -1.4648 -2.6491

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