GENERAL INFO

Title: RR-ts8
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478491
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: -2339.63466761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4134 -0.3792 10.6366 10.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9977 -261.2569 -300.9239 -12.1979 -7.5200 3.6710

JOB |

Energies

Energy Value Units
SCF Done: -2339.63466761 Eh
Zero-point correction 0.718157 Eh
Thermal correction to Energy 0.777421 Eh
Thermal correction to Enthalpy 0.778476 Eh
Thermal correction to Gibbs Free Energy 0.621110 Eh
Sum of electronic and zero-point Energies -2338.916511 Eh
Sum of electronic and thermal Energies -2338.857247 Eh
Sum of electronic and thermal Enthalpies -2338.856192 Eh
Sum of electronic and thermal Free Energies -2339.013558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4134 -0.3792 10.6366 10.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.9977 -261.2569 -300.9239 -12.1978 -7.5201 3.6710

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