GENERAL INFO

Title: SS-ts5_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478374
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: -2339.57343213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4922 5.4799 -2.1714 5.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5754 -274.7777 -287.7079 -11.6600 2.7492 2.3698

JOB |

Energies

Energy Value Units
SCF Done: -2339.57343213 Eh
Zero-point correction 0.716658 Eh
Thermal correction to Energy 0.775230 Eh
Thermal correction to Enthalpy 0.776285 Eh
Thermal correction to Gibbs Free Energy 0.619271 Eh
Sum of electronic and zero-point Energies -2338.856774 Eh
Sum of electronic and thermal Energies -2338.798203 Eh
Sum of electronic and thermal Enthalpies -2338.797148 Eh
Sum of electronic and thermal Free Energies -2338.954161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4922 5.4799 -2.1714 5.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.5754 -274.7778 -287.7080 -11.6600 2.7492 2.3698

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