GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-36-ts-rxt-yb/3m-cyjohnphos-36-ts-rxt-yb-opt 3m-cyjohnphos-36-ts-rxt-yb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4259
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: -2189.03487307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3506 -0.9021 -2.8617 4.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3207 -270.0258 -262.2367 0.6811 4.3276 2.0214

JOB |

Energies

Energy Value Units
SCF Done: -2189.03487307 Eh
Zero-point correction 0.703705 Eh
Thermal correction to Energy 0.745937 Eh
Thermal correction to Enthalpy 0.746881 Eh
Thermal correction to Gibbs Free Energy 0.628874 Eh
Sum of electronic and zero-point Energies -2188.331168 Eh
Sum of electronic and thermal Energies -2188.288936 Eh
Sum of electronic and thermal Enthalpies -2188.287992 Eh
Sum of electronic and thermal Free Energies -2188.405999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3506 -0.9021 -2.8616 4.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.3207 -270.0258 -262.2367 0.6808 4.3279 2.0213

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