GENERAL INFO

Title: RS-ts5_c4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478522
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: -2339.61618561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2668 -3.5708 1.1060 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0633 -292.4594 -267.0577 -14.2966 24.2637 13.8901

JOB |

Energies

Energy Value Units
SCF Done: -2339.61618561 Eh
Zero-point correction 0.714958 Eh
Thermal correction to Energy 0.773722 Eh
Thermal correction to Enthalpy 0.774777 Eh
Thermal correction to Gibbs Free Energy 0.617591 Eh
Sum of electronic and zero-point Energies -2338.901227 Eh
Sum of electronic and thermal Energies -2338.842464 Eh
Sum of electronic and thermal Enthalpies -2338.841409 Eh
Sum of electronic and thermal Free Energies -2338.998594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2668 -3.5708 1.1060 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.0633 -292.4593 -267.0577 -14.2966 24.2637 13.8900

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