GENERAL INFO

Title: R-ts2prime_b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478419
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H44NO8PdNa
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: -2340.76941908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6390 1.5806 -0.7485 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7854 -258.7399 -282.1723 6.3499 0.0263 -14.9943

JOB |

Energies

Energy Value Units
SCF Done: -2340.76941908 Eh
Zero-point correction 0.743548 Eh
Thermal correction to Energy 0.803338 Eh
Thermal correction to Enthalpy 0.804393 Eh
Thermal correction to Gibbs Free Energy 0.644073 Eh
Sum of electronic and zero-point Energies -2340.025871 Eh
Sum of electronic and thermal Energies -2339.966081 Eh
Sum of electronic and thermal Enthalpies -2339.965026 Eh
Sum of electronic and thermal Free Energies -2340.125346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6390 1.5806 -0.7485 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.7853 -258.7398 -282.1722 6.3499 0.0263 -14.9943

Report data Creative Commons License
This HTML file Creative Commons License