GENERAL INFO

Title: RS-int12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478506
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C36H42NO8PdNa
Calculation type: Geometry optimization Minimum
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: -2339.66603714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8918 0.2169 0.2892 8.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4021 -284.3504 -271.3420 2.6090 -4.0865 -6.0595

JOB |

Energies

Energy Value Units
SCF Done: -2339.66603714 Eh
Zero-point correction 0.719598 Eh
Thermal correction to Energy 0.779567 Eh
Thermal correction to Enthalpy 0.780622 Eh
Thermal correction to Gibbs Free Energy 0.616965 Eh
Sum of electronic and zero-point Energies -2338.946439 Eh
Sum of electronic and thermal Energies -2338.886470 Eh
Sum of electronic and thermal Enthalpies -2338.885415 Eh
Sum of electronic and thermal Free Energies -2339.049072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8918 0.2169 0.2892 8.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4021 -284.3504 -271.3420 2.6090 -4.0864 -6.0595

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