GENERAL INFO

Title: SS-ts5_c1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478372
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: -2339.57509413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0600 2.5861 3.9905 5.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2329 -279.2187 -281.8658 -12.9837 -14.5813 12.1039

JOB |

Energies

Energy Value Units
SCF Done: -2339.57509413 Eh
Zero-point correction 0.717104 Eh
Thermal correction to Energy 0.775412 Eh
Thermal correction to Enthalpy 0.776467 Eh
Thermal correction to Gibbs Free Energy 0.619745 Eh
Sum of electronic and zero-point Energies -2338.857990 Eh
Sum of electronic and thermal Energies -2338.799683 Eh
Sum of electronic and thermal Enthalpies -2338.798628 Eh
Sum of electronic and thermal Free Energies -2338.955349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0600 2.5861 3.9904 5.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.2330 -279.2188 -281.8660 -12.9838 -14.5813 12.1039

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