GENERAL INFO

Title: RS-ts5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478501
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: -2339.61595978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5381 -2.4627 2.8978 4.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4198 -274.7367 -284.0482 -7.4557 27.5741 15.8405

JOB |

Energies

Energy Value Units
SCF Done: -2339.61595978 Eh
Zero-point correction 0.714303 Eh
Thermal correction to Energy 0.773251 Eh
Thermal correction to Enthalpy 0.774306 Eh
Thermal correction to Gibbs Free Energy 0.615723 Eh
Sum of electronic and zero-point Energies -2338.901657 Eh
Sum of electronic and thermal Energies -2338.842709 Eh
Sum of electronic and thermal Enthalpies -2338.841654 Eh
Sum of electronic and thermal Free Energies -2339.000237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5381 -2.4627 2.8978 4.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.4198 -274.7368 -284.0483 -7.4557 27.5741 15.8405

Report data Creative Commons License
This HTML file Creative Commons License