GENERAL INFO

Title: /3m-cyjohnphos/3m-cyjohnphos-25-ts-t5-t6/3m-cyjohnphos-25-ts-t5-t6-opt 3m-cyjohnphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4267
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: -2189.03561186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7494 0.1253 1.5739 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4776 -266.9647 -265.4547 2.6771 -2.9226 11.5190

JOB |

Energies

Energy Value Units
SCF Done: -2189.03561186 Eh
Zero-point correction 0.698334 Eh
Thermal correction to Energy 0.740835 Eh
Thermal correction to Enthalpy 0.741779 Eh
Thermal correction to Gibbs Free Energy 0.623515 Eh
Sum of electronic and zero-point Energies -2188.337278 Eh
Sum of electronic and thermal Energies -2188.294777 Eh
Sum of electronic and thermal Enthalpies -2188.293833 Eh
Sum of electronic and thermal Free Energies -2188.412097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7494 0.1253 1.5739 4.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.4768 -266.9645 -265.4545 2.6774 -2.9224 11.5190

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