GENERAL INFO

Title: SS-ts5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478554
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: -2339.57598191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 5.2366 -1.4791 5.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9621 -280.2269 -287.5949 -13.3229 0.9123 4.5778

JOB |

Energies

Energy Value Units
SCF Done: -2339.57598191 Eh
Zero-point correction 0.716598 Eh
Thermal correction to Energy 0.775147 Eh
Thermal correction to Enthalpy 0.776202 Eh
Thermal correction to Gibbs Free Energy 0.619817 Eh
Sum of electronic and zero-point Energies -2338.859384 Eh
Sum of electronic and thermal Energies -2338.800835 Eh
Sum of electronic and thermal Enthalpies -2338.799780 Eh
Sum of electronic and thermal Free Energies -2338.956165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 5.2366 -1.4792 5.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.9623 -280.2271 -287.5950 -13.3230 0.9122 4.5778

Report data Creative Commons License
This HTML file Creative Commons License