GENERAL INFO

Title: /2i-ptbu2cy/2i-ptbu2cy-02-ts-rxt-c1 2i-ptbu2cy-02-ts-rxt-c1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1717
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C24H40BO4PPd
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: -1731.13579876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6352 3.9976 0.5576 4.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1518 -210.2481 -204.2625 6.5881 -4.4223 2.9911

JOB |

Energies

Energy Value Units
SCF Done: -1731.13579876 Eh
Zero-point correction 0.591546 Eh
Thermal correction to Energy 0.627169 Eh
Thermal correction to Enthalpy 0.628113 Eh
Thermal correction to Gibbs Free Energy 0.527868 Eh
Sum of electronic and zero-point Energies -1730.544253 Eh
Sum of electronic and thermal Energies -1730.508630 Eh
Sum of electronic and thermal Enthalpies -1730.507686 Eh
Sum of electronic and thermal Free Energies -1730.607931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6353 3.9976 0.5575 4.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1519 -210.2481 -204.2624 6.5880 -4.4224 2.9911

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