GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-33-ts-rxt-ya/3m-cyjohnphos-33-ts-rxt-ya-opt 3m-cyjohnphos-33-ts-rxt-ya-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4265
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: -2112.72905554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4056 -1.5091 2.4961 7.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4081 -252.7212 -256.5649 7.4443 4.2018 -2.9959

JOB |

Energies

Energy Value Units
SCF Done: -2112.72905554 Eh
Zero-point correction 0.677689 Eh
Thermal correction to Energy 0.717685 Eh
Thermal correction to Enthalpy 0.718630 Eh
Thermal correction to Gibbs Free Energy 0.605685 Eh
Sum of electronic and zero-point Energies -2112.051367 Eh
Sum of electronic and thermal Energies -2112.011370 Eh
Sum of electronic and thermal Enthalpies -2112.010426 Eh
Sum of electronic and thermal Free Energies -2112.123370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4056 -1.5090 2.4961 7.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4082 -252.7211 -256.5650 7.4443 4.2018 -2.9958

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