GENERAL INFO

Title: RS-ts5_c11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478525
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: -2339.61500946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0094 -2.9541 1.5951 4.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9975 -284.8764 -266.4404 -17.3390 25.7660 15.2791

JOB |

Energies

Energy Value Units
SCF Done: -2339.61500946 Eh
Zero-point correction 0.714907 Eh
Thermal correction to Energy 0.773542 Eh
Thermal correction to Enthalpy 0.774597 Eh
Thermal correction to Gibbs Free Energy 0.617490 Eh
Sum of electronic and zero-point Energies -2338.900103 Eh
Sum of electronic and thermal Energies -2338.841467 Eh
Sum of electronic and thermal Enthalpies -2338.840412 Eh
Sum of electronic and thermal Free Energies -2338.997519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0094 -2.9542 1.5951 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9975 -284.8764 -266.4404 -17.3389 25.7660 15.2791

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