GENERAL INFO

Title: /3k-tbujohnphos/3k-tbujohnphos-25-ts-t5-t6 3k-tbujohnphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/1023
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C30H40BO5PPd
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: -2034.46625867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3014 -1.0816 0.5541 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9297 -251.4483 -237.4349 -0.4963 -1.9785 -3.1623

JOB |

Energies

Energy Value Units
SCF Done: -2034.46625867 Eh
Zero-point correction 0.623825 Eh
Thermal correction to Energy 0.664959 Eh
Thermal correction to Enthalpy 0.665903 Eh
Thermal correction to Gibbs Free Energy 0.553239 Eh
Sum of electronic and zero-point Energies -2033.842433 Eh
Sum of electronic and thermal Energies -2033.801299 Eh
Sum of electronic and thermal Enthalpies -2033.800355 Eh
Sum of electronic and thermal Free Energies -2033.913020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3014 -1.0816 0.5542 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9302 -251.4484 -237.4349 -0.4964 -1.9785 -3.1624

Report data Creative Commons License
This HTML file Creative Commons License