GENERAL INFO

Title: RS-ts5_c3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478521
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: -2339.61650998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7871 -2.4948 5.6488 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9294 -292.7755 -274.3107 -13.6996 23.5388 -0.0965

JOB |

Energies

Energy Value Units
SCF Done: -2339.61650998 Eh
Zero-point correction 0.715330 Eh
Thermal correction to Energy 0.773801 Eh
Thermal correction to Enthalpy 0.774856 Eh
Thermal correction to Gibbs Free Energy 0.618352 Eh
Sum of electronic and zero-point Energies -2338.901180 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 -2338.998157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7871 -2.4948 5.6488 6.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.9292 -292.7753 -274.3107 -13.6996 23.5387 -0.0965

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