GENERAL INFO

Title: /3x-tbubrettphos/3x-tbubrettphos-82-ts-t2-t3-4mps/3x-tbubrettphos-82-ts-t2-t3-4mps-opt 3x-tbubrettphos-82-ts-t2-t3-4mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3415
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C41H62BO7PPd
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: -2616.17828982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1074 -2.4625 0.9933 5.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3951 -322.7039 -342.7760 -0.1765 -4.0116 11.2810

JOB |

Energies

Energy Value Units
SCF Done: -2616.17828982 Eh
Zero-point correction 0.932607 Eh
Thermal correction to Energy 0.992280 Eh
Thermal correction to Enthalpy 0.993224 Eh
Thermal correction to Gibbs Free Energy 0.842371 Eh
Sum of electronic and zero-point Energies -2615.245682 Eh
Sum of electronic and thermal Energies -2615.186010 Eh
Sum of electronic and thermal Enthalpies -2615.185066 Eh
Sum of electronic and thermal Free Energies -2615.335918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1074 -2.4626 0.9933 5.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.3949 -322.7039 -342.7760 -0.1765 -4.0115 11.2810

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