GENERAL INFO

Title: /3h-ruphos/3h-ruphos-20-ts-t3-t4 3h-ruphos-20-ts-t3-t4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2428
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H53O4PPd
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: -2322.56539960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 0.9800 1.5217 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8093 -284.1347 -289.9338 -8.1800 7.7897 2.3239

JOB |

Energies

Energy Value Units
SCF Done: -2322.56539960 Eh
Zero-point correction 0.821293 Eh
Thermal correction to Energy 0.869250 Eh
Thermal correction to Enthalpy 0.870194 Eh
Thermal correction to Gibbs Free Energy 0.739789 Eh
Sum of electronic and zero-point Energies -2321.744107 Eh
Sum of electronic and thermal Energies -2321.696149 Eh
Sum of electronic and thermal Enthalpies -2321.695205 Eh
Sum of electronic and thermal Free Energies -2321.825610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5727 0.9800 1.5217 2.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.8089 -284.1347 -289.9335 -8.1800 7.7898 2.3239

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