GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-12-ts-rxt-t1/3m-cyjohnphos-12-ts-rxt-t1-opt 3m-cyjohnphos-12-ts-rxt-t1-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4293
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C34H42BO4PPd
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: -2112.72550319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7400 3.6643 -1.5867 6.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2491 -268.0003 -256.2829 10.5333 2.0986 -1.3563

JOB |

Energies

Energy Value Units
SCF Done: -2112.72550319 Eh
Zero-point correction 0.678211 Eh
Thermal correction to Energy 0.718066 Eh
Thermal correction to Enthalpy 0.719010 Eh
Thermal correction to Gibbs Free Energy 0.606728 Eh
Sum of electronic and zero-point Energies -2112.047292 Eh
Sum of electronic and thermal Energies -2112.007437 Eh
Sum of electronic and thermal Enthalpies -2112.006493 Eh
Sum of electronic and thermal Free Energies -2112.118776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7400 3.6643 -1.5867 6.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.2491 -268.0003 -256.2829 10.5332 2.0986 -1.3563

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