GENERAL INFO

Title: SS-ts5_c11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478376
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: -2339.57285841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7246 5.3550 -2.5265 5.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8331 -276.3187 -287.7789 -11.9450 2.5935 1.6872

JOB |

Energies

Energy Value Units
SCF Done: -2339.57285841 Eh
Zero-point correction 0.716589 Eh
Thermal correction to Energy 0.775238 Eh
Thermal correction to Enthalpy 0.776293 Eh
Thermal correction to Gibbs Free Energy 0.618912 Eh
Sum of electronic and zero-point Energies -2338.856270 Eh
Sum of electronic and thermal Energies -2338.797620 Eh
Sum of electronic and thermal Enthalpies -2338.796565 Eh
Sum of electronic and thermal Free Energies -2338.953946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7246 5.3550 -2.5265 5.9653

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8330 -276.3186 -287.7787 -11.9450 2.5936 1.6872

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