GENERAL INFO

Title: RS-ts5_c10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478524
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: -2339.61546756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -2.3018 5.3561 6.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6057 -291.7691 -272.2160 -15.6724 24.6526 -0.8994

JOB |

Energies

Energy Value Units
SCF Done: -2339.61546756 Eh
Zero-point correction 0.715773 Eh
Thermal correction to Energy 0.773960 Eh
Thermal correction to Enthalpy 0.775015 Eh
Thermal correction to Gibbs Free Energy 0.620292 Eh
Sum of electronic and zero-point Energies -2338.899695 Eh
Sum of electronic and thermal Energies -2338.841508 Eh
Sum of electronic and thermal Enthalpies -2338.840453 Eh
Sum of electronic and thermal Free Energies -2338.995176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2274 -2.3018 5.3561 6.6635

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.6057 -291.7691 -272.2160 -15.6724 24.6526 -0.8994

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