GENERAL INFO

Title: /3h-ruphos/3h-ruphos-17-ts-t2-t3 3h-ruphos-17-ts-t2-t3-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2431
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H56BO7PPd
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: -2574.62473314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 -1.7023 -3.0895 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9663 -315.3352 -302.2043 3.7798 -1.9356 0.2708

JOB |

Energies

Energy Value Units
SCF Done: -2574.62473314 Eh
Zero-point correction 0.874402 Eh
Thermal correction to Energy 0.928471 Eh
Thermal correction to Enthalpy 0.929415 Eh
Thermal correction to Gibbs Free Energy 0.784942 Eh
Sum of electronic and zero-point Energies -2573.750331 Eh
Sum of electronic and thermal Energies -2573.696262 Eh
Sum of electronic and thermal Enthalpies -2573.695318 Eh
Sum of electronic and thermal Free Energies -2573.839791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5660 -1.7023 -3.0895 4.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-311.9668 -315.3351 -302.2044 3.7796 -1.9356 0.2709

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