GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-65-ts-t3ob-1h2o-t4ob 3p-me4tbuxphos-65-ts-t3ob-1h2o-t4ob-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2197
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C33H58BO5PPd
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: -2159.32176345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7171 -5.0944 -1.8285 5.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1542 -254.9738 -276.6869 -1.4030 6.7927 5.8718

JOB |

Energies

Energy Value Units
SCF Done: -2159.32176345 Eh
Zero-point correction 0.833822 Eh
Thermal correction to Energy 0.885424 Eh
Thermal correction to Enthalpy 0.886369 Eh
Thermal correction to Gibbs Free Energy 0.754474 Eh
Sum of electronic and zero-point Energies -2158.487941 Eh
Sum of electronic and thermal Energies -2158.436339 Eh
Sum of electronic and thermal Enthalpies -2158.435395 Eh
Sum of electronic and thermal Free Energies -2158.567289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7171 -5.0944 -1.8285 5.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.1542 -254.9737 -276.6869 -1.4031 6.7928 5.8718

Report data Creative Commons License
This HTML file Creative Commons License