GENERAL INFO

Title: /3a-pph3/3a-pph3-20-ts-t3-t4/3a-pph3-20-ts-t3-t4-opt 3a-pph3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5179
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C28H25O2PPd
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: -1699.15940139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6372 -1.4818 0.3470 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3638 -183.0686 -201.8528 -1.6386 6.6294 -5.4153

JOB |

Energies

Energy Value Units
SCF Done: -1699.15940139 Eh
Zero-point correction 0.434552 Eh
Thermal correction to Energy 0.464951 Eh
Thermal correction to Enthalpy 0.465895 Eh
Thermal correction to Gibbs Free Energy 0.368926 Eh
Sum of electronic and zero-point Energies -1698.724849 Eh
Sum of electronic and thermal Energies -1698.694451 Eh
Sum of electronic and thermal Enthalpies -1698.693507 Eh
Sum of electronic and thermal Free Energies -1698.790476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6371 -1.4818 0.3470 2.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3638 -183.0687 -201.8528 -1.6387 6.6294 -5.4154

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