GENERAL INFO

Title: RR-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478565
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 333.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2339.57892293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8549 -1.3141 4.8422 5.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2565 -274.3373 -295.5838 -10.3774 -6.4090 0.3830

JOB |

Energies

Energy Value Units
SCF Done: -2339.57892293 Eh
Zero-point correction 0.719806 Eh
Thermal correction to Energy 0.779057 Eh
Thermal correction to Enthalpy 0.780112 Eh
Thermal correction to Gibbs Free Energy 0.619814 Eh
Sum of electronic and zero-point Energies -2338.859117 Eh
Sum of electronic and thermal Energies -2338.799865 Eh
Sum of electronic and thermal Enthalpies -2338.798810 Eh
Sum of electronic and thermal Free Energies -2338.959109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8549 -1.3141 4.8422 5.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.2565 -274.3373 -295.5838 -10.3773 -6.4090 0.3830

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