GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-07-ts-c2-c3/3m-cyjohnphos-07-ts-c2-c3-opt 3m-cyjohnphos-07-ts-c2-c3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4303
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H44BO5PPd
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: -2189.09226361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9503 3.9771 -2.6784 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2189 -270.4297 -264.6520 -4.8961 1.2585 5.3650

JOB |

Energies

Energy Value Units
SCF Done: -2189.09226361 Eh
Zero-point correction 0.704906 Eh
Thermal correction to Energy 0.746602 Eh
Thermal correction to Enthalpy 0.747546 Eh
Thermal correction to Gibbs Free Energy 0.632427 Eh
Sum of electronic and zero-point Energies -2188.387357 Eh
Sum of electronic and thermal Energies -2188.345662 Eh
Sum of electronic and thermal Enthalpies -2188.344718 Eh
Sum of electronic and thermal Free Energies -2188.459836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 3.9771 -2.6783 5.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.2187 -270.4298 -264.6524 -4.8962 1.2583 5.3649

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