GENERAL INFO

Title: /3j-iprjohnphos/3j-iprjohnphos-10-ts-c3-c4/3j-iprjohnphos-10-ts-c3-c4-opt 3j-iprjohnphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/4485
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H33O2PPd
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: -1703.95944552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 -3.0685 3.7287 5.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8684 -202.8651 -209.9777 3.1260 3.3262 7.3329

JOB |

Energies

Energy Value Units
SCF Done: -1703.95944552 Eh
Zero-point correction 0.519964 Eh
Thermal correction to Energy 0.553468 Eh
Thermal correction to Enthalpy 0.554412 Eh
Thermal correction to Gibbs Free Energy 0.455900 Eh
Sum of electronic and zero-point Energies -1703.439481 Eh
Sum of electronic and thermal Energies -1703.405978 Eh
Sum of electronic and thermal Enthalpies -1703.405034 Eh
Sum of electronic and thermal Free Energies -1703.503546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1715 -3.0685 3.7288 5.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8686 -202.8652 -209.9776 3.1260 3.3260 7.3330

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