GENERAL INFO

Title: /3h-ruphos/3h-ruphos-10-ts-c3-c4 3h-ruphos-10-ts-c3-c4-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2438
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: -2322.56748105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0400 -2.0740 -3.4554 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8213 -279.5262 -303.0471 -0.1376 -4.8597 -1.4815

JOB |

Energies

Energy Value Units
SCF Done: -2322.56748105 Eh
Zero-point correction 0.821140 Eh
Thermal correction to Energy 0.869062 Eh
Thermal correction to Enthalpy 0.870006 Eh
Thermal correction to Gibbs Free Energy 0.741201 Eh
Sum of electronic and zero-point Energies -2321.746341 Eh
Sum of electronic and thermal Energies -2321.698419 Eh
Sum of electronic and thermal Enthalpies -2321.697475 Eh
Sum of electronic and thermal Free Energies -2321.826280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0400 -2.0740 -3.4554 4.5170

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.8215 -279.5261 -303.0473 -0.1378 -4.8598 -1.4814

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