GENERAL INFO

Title: RS-ts5_c8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478523
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: -2339.61600781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6257 -3.3090 2.4661 4.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6272 -286.3138 -269.5061 -16.1932 22.6494 19.4048

JOB |

Energies

Energy Value Units
SCF Done: -2339.61600781 Eh
Zero-point correction 0.714699 Eh
Thermal correction to Energy 0.773427 Eh
Thermal correction to Enthalpy 0.774482 Eh
Thermal correction to Gibbs Free Energy 0.617527 Eh
Sum of electronic and zero-point Energies -2338.901309 Eh
Sum of electronic and thermal Energies -2338.842580 Eh
Sum of electronic and thermal Enthalpies -2338.841525 Eh
Sum of electronic and thermal Free Energies -2338.998481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6257 -3.3091 2.4660 4.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.6273 -286.3137 -269.5062 -16.1932 22.6493 19.4048

Report data Creative Commons License
This HTML file Creative Commons License