GENERAL INFO

Title: /2j-ptbu3/2j-ptbu3-77-ts-hc2-hc3 2j-ptbu3-77-ts-hc2-hc3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1589
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C32H44BO3PPd
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: -1962.71345303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5718 -3.8422 0.9962 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7783 -267.9630 -238.4746 -4.1789 1.5981 -1.4115

JOB |

Energies

Energy Value Units
SCF Done: -1962.71345303 Eh
Zero-point correction 0.674236 Eh
Thermal correction to Energy 0.715985 Eh
Thermal correction to Enthalpy 0.716930 Eh
Thermal correction to Gibbs Free Energy 0.603444 Eh
Sum of electronic and zero-point Energies -1962.039217 Eh
Sum of electronic and thermal Energies -1961.997468 Eh
Sum of electronic and thermal Enthalpies -1961.996523 Eh
Sum of electronic and thermal Free Energies -1962.110009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5717 -3.8422 0.9962 5.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7776 -267.9629 -238.4746 -4.1789 1.5982 -1.4115

Report data Creative Commons License
This HTML file Creative Commons License