GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-30-ts-t2-xb 3p-me4tbuxphos-30-ts-t2-xb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2206
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H64BO4PPd
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: -2468.18968363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6448 3.6673 -0.0990 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8325 -327.3955 -321.5080 3.9660 1.6728 -9.2423

JOB |

Energies

Energy Value Units
SCF Done: -2468.18968363 Eh
Zero-point correction 0.956168 Eh
Thermal correction to Energy 1.015039 Eh
Thermal correction to Enthalpy 1.015983 Eh
Thermal correction to Gibbs Free Energy 0.866890 Eh
Sum of electronic and zero-point Energies -2467.233516 Eh
Sum of electronic and thermal Energies -2467.174645 Eh
Sum of electronic and thermal Enthalpies -2467.173701 Eh
Sum of electronic and thermal Free Energies -2467.322793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6448 3.6674 -0.0990 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.8327 -327.3955 -321.5081 3.9659 1.6729 -9.2423

Report data Creative Commons License
This HTML file Creative Commons License