GENERAL INFO

Title: SS-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478558
Program: Gaussian 16 ES64L-G16RevA.03
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
Calculation type: Geometry optimization TS
Method(s): RMN15
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: -2339.58126695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5574 -1.7765 7.4033 8.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3813 -280.3465 -288.2932 19.4122 -2.5746 3.0940

JOB |

Energies

Energy Value Units
SCF Done: -2339.58126695 Eh
Zero-point correction 0.720249 Eh
Thermal correction to Energy 0.768447 Eh
Thermal correction to Enthalpy 0.769391 Eh
Thermal correction to Gibbs Free Energy 0.638404 Eh
Sum of electronic and zero-point Energies -2338.861018 Eh
Sum of electronic and thermal Energies -2338.812820 Eh
Sum of electronic and thermal Enthalpies -2338.811876 Eh
Sum of electronic and thermal Free Energies -2338.942863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5574 -1.7765 7.4033 8.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.3812 -280.3465 -288.2931 19.4122 -2.5746 3.0940

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