GENERAL INFO

Title: /2d-potol3/2d-potol3-20-ts-t3-t4 2d-potol3-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2001
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: -1816.86953900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9455 0.3406 0.4385 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2314 -207.7008 -227.3114 2.4735 4.5676 -3.1718

JOB |

Energies

Energy Value Units
SCF Done: -1816.86953900 Eh
Zero-point correction 0.514806 Eh
Thermal correction to Energy 0.549752 Eh
Thermal correction to Enthalpy 0.550696 Eh
Thermal correction to Gibbs Free Energy 0.446879 Eh
Sum of electronic and zero-point Energies -1816.354733 Eh
Sum of electronic and thermal Energies -1816.319787 Eh
Sum of electronic and thermal Enthalpies -1816.318843 Eh
Sum of electronic and thermal Free Energies -1816.422660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9455 0.3406 0.4385 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2314 -207.7010 -227.3115 2.4736 4.5676 -3.1718

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