GENERAL INFO

Title: /3q-ruphos/3q-ruphos-25-ts-t5-t6/3q-ruphos-25-ts-t5-t6-opt 3q-ruphos-25-ts-t5-t6-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3997
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: -2574.62704711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 1.8793 -0.7078 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.3932 -309.7384 -303.4790 -0.6270 -0.2842 -0.1598

JOB |

Energies

Energy Value Units
SCF Done: -2574.62704711 Eh
Zero-point correction 0.871535 Eh
Thermal correction to Energy 0.924471 Eh
Thermal correction to Enthalpy 0.925416 Eh
Thermal correction to Gibbs Free Energy 0.785694 Eh
Sum of electronic and zero-point Energies -2573.755512 Eh
Sum of electronic and thermal Energies -2573.702576 Eh
Sum of electronic and thermal Enthalpies -2573.701632 Eh
Sum of electronic and thermal Free Energies -2573.841353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2298 1.8793 -0.7078 2.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.3935 -309.7386 -303.4790 -0.6272 -0.2842 -0.1598

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