GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-32-ts-xb-t3/3y-me4tbuxphos-32-ts-xb-t3-opt 3y-me4tbuxphos-32-ts-xb-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3343
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H63O2PPd
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: -2292.44346704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7801 3.7228 0.4625 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1764 -310.4507 -307.8313 6.1830 4.4331 -7.8489

JOB |

Energies

Energy Value Units
SCF Done: -2292.44346704 Eh
Zero-point correction 0.931516 Eh
Thermal correction to Energy 0.987182 Eh
Thermal correction to Enthalpy 0.988127 Eh
Thermal correction to Gibbs Free Energy 0.847336 Eh
Sum of electronic and zero-point Energies -2291.511951 Eh
Sum of electronic and thermal Energies -2291.456285 Eh
Sum of electronic and thermal Enthalpies -2291.455340 Eh
Sum of electronic and thermal Free Energies -2291.596131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7801 3.7228 0.4626 4.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1762 -310.4506 -307.8313 6.1831 4.4330 -7.8488

Report data Creative Commons License
This HTML file Creative Commons License