GENERAL INFO

Title: /3b-potol3/3b-potol3-10-ts-c3-c4/3b-potol3-10-ts-c3-c4-opt 3b-potol3-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/5067
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C31H31O2PPd
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: -1816.87387994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 -4.2653 2.1123 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9707 -219.2376 -214.2497 4.6408 1.5469 -4.7468

JOB |

Energies

Energy Value Units
SCF Done: -1816.87387994 Eh
Zero-point correction 0.515754 Eh
Thermal correction to Energy 0.550096 Eh
Thermal correction to Enthalpy 0.551040 Eh
Thermal correction to Gibbs Free Energy 0.451314 Eh
Sum of electronic and zero-point Energies -1816.358126 Eh
Sum of electronic and thermal Energies -1816.323784 Eh
Sum of electronic and thermal Enthalpies -1816.322840 Eh
Sum of electronic and thermal Free Energies -1816.422566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8424 -4.2653 2.1123 4.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9708 -219.2377 -214.2498 4.6408 1.5469 -4.7468

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