GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-83-ts-t2-t3-6mps/3y-me4tbuxphos-83-ts-t2-t3-6mps-opt 3y-me4tbuxphos-83-ts-t2-t3-6mps-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3293
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H68BO6PPd
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: -2620.78031408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6721 -3.0235 -0.1687 4.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.4011 -329.4192 -355.4381 -6.8872 -10.7837 4.1325

JOB |

Energies

Energy Value Units
SCF Done: -2620.78031408 Eh
Zero-point correction 1.002133 Eh
Thermal correction to Energy 1.064558 Eh
Thermal correction to Enthalpy 1.065502 Eh
Thermal correction to Gibbs Free Energy 0.910129 Eh
Sum of electronic and zero-point Energies -2619.778181 Eh
Sum of electronic and thermal Energies -2619.715756 Eh
Sum of electronic and thermal Enthalpies -2619.714812 Eh
Sum of electronic and thermal Free Energies -2619.870185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6721 -3.0235 -0.1686 4.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-312.4015 -329.4193 -355.4382 -6.8872 -10.7838 4.1323

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