GENERAL INFO

Title: /3h-ruphos/3h-ruphos-14-ts-t1-t2 3h-ruphos-14-ts-t1-t2-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/2434
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C40H54BO6PPd
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: -2498.31826376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5834 -2.4275 -0.8567 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5738 -312.2497 -295.9120 4.9846 1.1828 4.5259

JOB |

Energies

Energy Value Units
SCF Done: -2498.31826376 Eh
Zero-point correction 0.848953 Eh
Thermal correction to Energy 0.900343 Eh
Thermal correction to Enthalpy 0.901288 Eh
Thermal correction to Gibbs Free Energy 0.764642 Eh
Sum of electronic and zero-point Energies -2497.469310 Eh
Sum of electronic and thermal Energies -2497.417920 Eh
Sum of electronic and thermal Enthalpies -2497.416976 Eh
Sum of electronic and thermal Free Energies -2497.553622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5834 -2.4275 -0.8567 3.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.5738 -312.2497 -295.9119 4.9846 1.1829 4.5259

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