GENERAL INFO

Title: /3p-me4tbuxphos/3p-me4tbuxphos-23-ts-c5-c6 3p-me4tbuxphos-23-ts-c5-c6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2213
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H66BO5PPd
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: -2544.46793629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4480 0.8794 -3.0426 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.8343 -317.3419 -322.3990 2.2872 -2.1078 7.4598

JOB |

Energies

Energy Value Units
SCF Done: -2544.46793630 Eh
Zero-point correction 0.978304 Eh
Thermal correction to Energy 1.038063 Eh
Thermal correction to Enthalpy 1.039007 Eh
Thermal correction to Gibbs Free Energy 0.889255 Eh
Sum of electronic and zero-point Energies -2543.489632 Eh
Sum of electronic and thermal Energies -2543.429873 Eh
Sum of electronic and thermal Enthalpies -2543.428929 Eh
Sum of electronic and thermal Free Energies -2543.578682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4480 0.8793 -3.0427 6.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-344.8345 -317.3422 -322.3989 2.2872 -2.1077 7.4596

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