GENERAL INFO

Title: R-ts1prime_c_c5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478345
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H34NO7PdNa
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: -2259.71358566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4230 1.9524 0.8213 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4654 -271.1178 -262.4305 -11.1621 -14.3745 -0.5489

JOB |

Energies

Energy Value Units
SCF Done: -2259.71358566 Eh
Zero-point correction 0.627918 Eh
Thermal correction to Energy 0.679430 Eh
Thermal correction to Enthalpy 0.680485 Eh
Thermal correction to Gibbs Free Energy 0.539317 Eh
Sum of electronic and zero-point Energies -2259.085667 Eh
Sum of electronic and thermal Energies -2259.034156 Eh
Sum of electronic and thermal Enthalpies -2259.033101 Eh
Sum of electronic and thermal Free Energies -2259.174269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4230 1.9524 0.8213 3.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.4656 -271.1183 -262.4306 -11.1623 -14.3745 -0.5489

Report data Creative Commons License
This HTML file Creative Commons License