GENERAL INFO

Title: SS-ts11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478644
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H44NO8PdNa
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: -2340.72213658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1538 4.6114 2.3295 5.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4755 -299.6499 -264.7421 6.2814 14.0337 -0.1789

JOB |

Energies

Energy Value Units
SCF Done: -2340.72213658 Eh
Zero-point correction 0.739556 Eh
Thermal correction to Energy 0.800154 Eh
Thermal correction to Enthalpy 0.801209 Eh
Thermal correction to Gibbs Free Energy 0.635368 Eh
Sum of electronic and zero-point Energies -2339.982581 Eh
Sum of electronic and thermal Energies -2339.921982 Eh
Sum of electronic and thermal Enthalpies -2339.920927 Eh
Sum of electronic and thermal Free Energies -2340.086768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1538 4.6114 2.3295 5.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.4755 -299.6499 -264.7421 6.2814 14.0338 -0.1789

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