GENERAL INFO

Title: SR-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478498
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: -2339.60814222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8030 -1.6750 9.3320 9.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4347 -278.4850 -289.5953 22.5639 -9.8255 9.5384

JOB |

Energies

Energy Value Units
SCF Done: -2339.60814222 Eh
Zero-point correction 0.717326 Eh
Thermal correction to Energy 0.776839 Eh
Thermal correction to Enthalpy 0.777894 Eh
Thermal correction to Gibbs Free Energy 0.617630 Eh
Sum of electronic and zero-point Energies -2338.890816 Eh
Sum of electronic and thermal Energies -2338.831303 Eh
Sum of electronic and thermal Enthalpies -2338.830248 Eh
Sum of electronic and thermal Free Energies -2338.990512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8030 -1.6750 9.3320 9.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4347 -278.4850 -289.5953 22.5639 -9.8255 9.5384

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