GENERAL INFO

Title: SS-ts5_c6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478510
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: -2339.62559184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7970 7.9137 5.9330 10.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5434 -266.2742 -286.3355 14.7223 9.1302 0.5029

JOB |

Energies

Energy Value Units
SCF Done: -2339.62559184 Eh
Zero-point correction 0.715452 Eh
Thermal correction to Energy 0.773981 Eh
Thermal correction to Enthalpy 0.775036 Eh
Thermal correction to Gibbs Free Energy 0.618807 Eh
Sum of electronic and zero-point Energies -2338.910140 Eh
Sum of electronic and thermal Energies -2338.851611 Eh
Sum of electronic and thermal Enthalpies -2338.850556 Eh
Sum of electronic and thermal Free Energies -2339.006785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7970 7.9137 5.9330 10.0527

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5434 -266.2741 -286.3354 14.7223 9.1302 0.5029

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